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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test1-a214d3fe/inputs/seq.fa: 1 curr_seq: _ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ccaggguaucgccuucaaauuucacuuccgGGUGUGGAAGCCUGCUUUUUGAGAGGUAGAUACACC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 66 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -262.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436042 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -399.969348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.969348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969348 (E_RNA) where: Base-Base interactions energy: -196.984 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.603 local terms energy: -202.382803 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -340.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.105972 (E_RNA) where: Base-Base interactions energy: -151.168 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.135 local terms energy: -188.802369 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -36.842 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -355.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.511322 (E_RNA) where: Base-Base interactions energy: -186.966 where: short stacking energy: -109.219 Base-Backbone interact. energy: -1.251 local terms energy: -167.293860 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -18.490 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -317.051249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.051249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.051249 (E_RNA) where: Base-Base interactions energy: -143.206 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.272 local terms energy: -173.573322 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -274.257781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257781 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -107.325 Base-Backbone interact. energy: -1.147 local terms energy: -164.924943 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -22.102 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -273.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735661 (E_RNA) where: Base-Base interactions energy: -120.714 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.226 local terms energy: -152.795527 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -13.276 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -261.684576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.684576 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -256.434448 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -261.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.721818 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -256.471690 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -261.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.721818 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -256.471690 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -261.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.721818 (E_RNA) where: Base-Base interactions energy: -5.250 where: short stacking energy: -5.250 Base-Backbone interact. energy: -0.000 local terms energy: -256.471690 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -29.260 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -415.198860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.198860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.198860 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -169.447 Base-Backbone interact. energy: 2.857 local terms energy: -194.944315 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -35.686 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -450.545378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.545378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.545378 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.763 local terms energy: -200.444857 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -40.938 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -359.716649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.716649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716649 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.692 local terms energy: -177.571349 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -31.185 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -333.085121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.085121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.085121 (E_RNA) where: Base-Base interactions energy: -168.504 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.438 local terms energy: -164.143422 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -18.290 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.757736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.757736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.757736 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -114.953 Base-Backbone interact. energy: 0.769 local terms energy: -164.550804 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -17.310 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -245.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.042814 (E_RNA) where: Base-Base interactions energy: -105.396 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.316 local terms energy: -139.330858 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -243.608805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.608805 (E_RNA) where: Base-Base interactions energy: -93.090 where: short stacking energy: -78.793 Base-Backbone interact. energy: 0.977 local terms energy: -151.495329 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -12.501 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -228.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.983248 (E_RNA) where: Base-Base interactions energy: -104.673 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.857 local terms energy: -123.453342 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -2.050 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -288.248096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.248096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248096 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -79.208 Base-Backbone interact. energy: -1.240 local terms energy: -133.221694 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -189.558500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.558500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.558500 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.810 local terms energy: -122.249170 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -0.294 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -491.624054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624054 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.632 local terms energy: -185.280922 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -33.610 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -422.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.836986 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -164.447 Base-Backbone interact. energy: -1.237 local terms energy: -184.532803 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -38.456 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -452.359652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.359652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.359652 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -152.764 Base-Backbone interact. energy: 1.164 local terms energy: -193.622595 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -24.800 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -391.547048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.547048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547048 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.593 local terms energy: -167.606803 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -26.412 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -354.987578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.987578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987578 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -105.398 Base-Backbone interact. energy: -2.826 local terms energy: -136.465825 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -12.805 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -265.530015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.530015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.530015 (E_RNA) where: Base-Base interactions energy: -111.769 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.711 local terms energy: -153.050535 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -16.867 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -230.755766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.755766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.755766 (E_RNA) where: Base-Base interactions energy: -89.376 where: short stacking energy: -77.278 Base-Backbone interact. energy: 0.380 local terms energy: -141.759553 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -232.850439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.850439 (E_RNA) where: Base-Base interactions energy: -97.458 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.739 local terms energy: -134.653112 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: 7.762 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -287.625868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625868 (E_RNA) where: Base-Base interactions energy: -158.775 where: short stacking energy: -80.880 Base-Backbone interact. energy: 1.630 local terms energy: -130.481634 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -223.206230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.206230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206230 (E_RNA) where: Base-Base interactions energy: -92.952 where: short stacking energy: -63.910 Base-Backbone interact. energy: -1.543 local terms energy: -128.711196 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -4.953 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -505.722185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722185 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.814 local terms energy: -192.233837 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.642683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.642683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642683 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -160.552 Base-Backbone interact. energy: 1.515 local terms energy: -187.929407 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -457.973294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.973294 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.841 local terms energy: -180.838716 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -396.150721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.150721 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.088 local terms energy: -174.215943 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -20.428 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -401.024926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.024926 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -127.637 Base-Backbone interact. energy: 0.484 local terms energy: -180.859442 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -28.926 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -265.989280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989280 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.556 local terms energy: -162.206179 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -239.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.853759 (E_RNA) where: Base-Base interactions energy: -93.897 where: short stacking energy: -89.355 Base-Backbone interact. energy: 1.930 local terms energy: -147.887193 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -10.478 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -315.532138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.532138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.532138 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -98.975 Base-Backbone interact. energy: -1.431 local terms energy: -148.000410 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -15.644 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -213.754979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.754979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.754979 (E_RNA) where: Base-Base interactions energy: -78.494 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.703 local terms energy: -134.558247 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -199.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.332640 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -46.079 Base-Backbone interact. energy: 0.332 local terms energy: -134.175460 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: 10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -501.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.211787 (E_RNA) where: Base-Base interactions energy: -300.715 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.593 local terms energy: -199.903851 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -43.466 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: 6 Temperature: 0.950000 Total energy: -436.650590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.650590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.650590 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.302 local terms energy: -190.298569 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -40.426 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -504.697297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697297 (E_RNA) where: Base-Base interactions energy: -306.093 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.197 local terms energy: -198.406432 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -423.207183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.207183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.207183 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -132.292 Base-Backbone interact. energy: -1.398 local terms energy: -163.663919 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -23.158 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -402.587789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.587789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.587789 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -109.278 Base-Backbone interact. energy: 3.031 local terms energy: -174.411214 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -14.508 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -316.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.752769 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.637 local terms energy: -172.151487 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -346.094625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.094625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.094625 (E_RNA) where: Base-Base interactions energy: -197.503 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.263 local terms energy: -148.328717 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -223.022705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.022705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.022705 (E_RNA) where: Base-Base interactions energy: -80.921 where: short stacking energy: -66.937 Base-Backbone interact. energy: -1.847 local terms energy: -140.253991 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -10.419 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -193.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.158909 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -63.396 Base-Backbone interact. energy: 3.272 local terms energy: -127.212806 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -2.270 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -199.171858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.171858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.171858 (E_RNA) where: Base-Base interactions energy: -81.262 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.597 local terms energy: -117.312662 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -0.167 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -537.430173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.430173 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.385 local terms energy: -192.817517 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -27.210 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -548.021202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021202 (E_RNA) where: Base-Base interactions energy: -349.376 where: short stacking energy: -167.983 Base-Backbone interact. energy: -2.021 local terms energy: -196.623745 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -431.128364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.128364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.128364 (E_RNA) where: Base-Base interactions energy: -264.883 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.455 local terms energy: -165.790911 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -417.004848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004848 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -123.529 Base-Backbone interact. energy: -2.153 local terms energy: -173.690975 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -22.832 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -380.039584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039584 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -138.020 Base-Backbone interact. energy: 1.449 local terms energy: -164.204563 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -341.238139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.238139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.238139 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.106 local terms energy: -158.827769 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -19.427 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -281.854839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.854839 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.369 local terms energy: -139.084867 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -7.089 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -222.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814876 (E_RNA) where: Base-Base interactions energy: -101.552 where: short stacking energy: -79.384 Base-Backbone interact. energy: 2.638 local terms energy: -123.901214 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: 6.359 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: 7 Temperature: 1.300000 Total energy: -221.340890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.340890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.340890 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.406 local terms energy: -134.652613 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -201.192124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.192124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.192124 (E_RNA) where: Base-Base interactions energy: -61.716 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.604 local terms energy: -138.871494 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -581.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179455 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.378 local terms energy: -203.658945 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -519.950887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950887 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -146.903 Base-Backbone interact. energy: -1.011 local terms energy: -187.561644 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -26.754 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -470.172776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172776 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.615 local terms energy: -198.576072 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -36.571 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -442.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582581 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -131.944 Base-Backbone interact. energy: -1.363 local terms energy: -171.416149 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -393.325607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.325607 (E_RNA) where: Base-Base interactions energy: -242.854 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.616 local terms energy: -149.855309 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -329.364998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364998 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -107.255 Base-Backbone interact. energy: -1.423 local terms energy: -154.074873 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -13.003 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: 8 Temperature: 1.200000 Total energy: -313.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.984369 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.605 local terms energy: -146.827596 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -18.374 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -213.578003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.578003 (E_RNA) where: Base-Base interactions energy: -82.036 where: short stacking energy: -68.170 Base-Backbone interact. energy: 0.962 local terms energy: -132.503554 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -188.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.958777 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -52.560 Base-Backbone interact. energy: 0.288 local terms energy: -123.073494 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -208.220968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.220968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.220968 (E_RNA) where: Base-Base interactions energy: -85.069 where: short stacking energy: -76.881 Base-Backbone interact. energy: 1.721 local terms energy: -124.872510 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -612.196217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.196217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.196217 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -165.366 Base-Backbone interact. energy: -2.023 local terms energy: -198.261607 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -37.116 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -542.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752391 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.927 local terms energy: -193.528886 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -40.605 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -470.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.635920 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -148.394 Base-Backbone interact. energy: 1.063 local terms energy: -178.144805 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -41.052 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -478.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.959206 (E_RNA) where: Base-Base interactions energy: -315.859 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.951 local terms energy: -162.149350 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -449.011601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.011601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.011601 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -133.968 Base-Backbone interact. energy: 0.151 local terms energy: -176.899549 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -392.790463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790463 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.549 local terms energy: -133.614044 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -18.850 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -344.401606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.401606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.401606 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.357 local terms energy: -157.945416 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -201.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858120 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.742 local terms energy: -130.452295 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -241.638721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.638721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.638721 (E_RNA) where: Base-Base interactions energy: -109.799 where: short stacking energy: -80.425 Base-Backbone interact. energy: 0.293 local terms energy: -132.133083 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -184.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.875941 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -42.007 Base-Backbone interact. energy: -1.498 local terms energy: -128.043136 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -620.506255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.506255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.506255 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.416 local terms energy: -215.130848 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -42.774 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -592.933579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933579 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.624 local terms energy: -215.290244 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.033 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -526.041735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041735 (E_RNA) where: Base-Base interactions energy: -337.416 where: short stacking energy: -153.913 Base-Backbone interact. energy: 0.873 local terms energy: -189.498762 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -444.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.043483 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.391 local terms energy: -169.769513 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -452.886808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886808 (E_RNA) where: Base-Base interactions energy: -269.437 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.434 local terms energy: -183.884279 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -375.090061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090061 (E_RNA) where: Base-Base interactions energy: -213.408 where: short stacking energy: -125.339 Base-Backbone interact. energy: -1.435 local terms energy: -160.246736 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -16.563 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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -340.602993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.602993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.602993 (E_RNA) where: Base-Base interactions energy: -183.889 where: short stacking energy: -104.034 Base-Backbone interact. energy: 0.203 local terms energy: -156.917360 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -19.374 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: 10 Temperature: 1.250000 Total energy: -228.988149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.988149 (E_RNA) where: Base-Base interactions energy: -107.004 where: short stacking energy: -77.441 Base-Backbone interact. energy: 0.805 local terms energy: -122.788785 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -211.591464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.591464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591464 (E_RNA) where: Base-Base interactions energy: -75.813 where: short stacking energy: -65.352 Base-Backbone interact. energy: -0.593 local terms energy: -135.185218 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -2.573 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -236.773328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.773328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773328 (E_RNA) where: Base-Base interactions energy: -117.592 where: short stacking energy: -54.951 Base-Backbone interact. energy: 0.170 local terms energy: -119.350915 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: 0.214 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -626.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419242 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -166.867 Base-Backbone interact. energy: -3.652 local terms energy: -210.410238 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -560.173427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173427 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.741 local terms energy: -190.727416 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -24.895 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -593.169353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169353 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.571 local terms energy: -192.583475 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777028 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.308 local terms energy: -182.548484 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -43.952 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -364.230315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.230315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.230315 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -95.165 Base-Backbone interact. energy: 0.250 local terms energy: -163.138152 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -12.933 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -367.442059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.442059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.442059 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.344 local terms energy: -168.733906 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -25.253 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: 11 Temperature: 1.200000 Total energy: -361.443534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.443534 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -118.139 Base-Backbone interact. energy: 0.590 local terms energy: -140.868536 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -223.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.329694 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.505 local terms energy: -141.995360 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -195.536615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.536615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.536615 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -69.537 Base-Backbone interact. energy: -1.064 local terms energy: -124.935643 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -255.989303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.989303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.989303 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.632 local terms energy: -131.694228 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -621.729432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729432 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -163.250 Base-Backbone interact. energy: -2.130 local terms energy: -206.707086 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -43.111 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -569.635779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635779 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -170.766 Base-Backbone interact. energy: -2.791 local terms energy: -196.930171 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -584.949249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949249 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -177.977 Base-Backbone interact. energy: -3.044 local terms energy: -197.279483 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -43.910 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: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -556.159452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159452 (E_RNA) where: Base-Base interactions energy: -362.908 where: short stacking energy: -165.200 Base-Backbone interact. energy: 0.931 local terms energy: -194.183116 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -44.698 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -382.355460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.355460 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.713 local terms energy: -166.421236 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -381.728891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.728891 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -108.917 Base-Backbone interact. energy: 2.246 local terms energy: -160.493901 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -338.349249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349249 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -129.288 Base-Backbone interact. energy: 0.549 local terms energy: -129.440938 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -23.831 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -224.323794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.323794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.323794 (E_RNA) where: Base-Base interactions energy: -98.900 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.505 local terms energy: -124.918366 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -205.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.751861 (E_RNA) where: Base-Base interactions energy: -77.482 where: short stacking energy: -48.979 Base-Backbone interact. energy: 3.789 local terms energy: -132.059158 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -5.467 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -209.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.609820 (E_RNA) where: Base-Base interactions energy: -72.141 where: short stacking energy: -61.350 Base-Backbone interact. energy: -0.616 local terms energy: -136.853160 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -3.735 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -604.642645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642645 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.440 local terms energy: -197.153394 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -41.784 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -594.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437673 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -191.368 Base-Backbone interact. energy: -0.343 local terms energy: -214.445912 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -568.680483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680483 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -157.860 Base-Backbone interact. energy: -1.405 local terms energy: -196.780604 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -40.151 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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -572.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536391 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.265 local terms energy: -201.935474 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -53.906 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -419.072144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.072144 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -128.055 Base-Backbone interact. energy: -1.283 local terms energy: -176.252979 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -377.602469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.602469 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -104.550 Base-Backbone interact. energy: 0.917 local terms energy: -153.453174 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -15.220 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -379.426649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426649 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.535 local terms energy: -154.661344 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -14.571 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -237.757005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.757005 (E_RNA) where: Base-Base interactions energy: -98.834 where: short stacking energy: -74.010 Base-Backbone interact. energy: -1.782 local terms energy: -137.140767 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -205.227201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.227201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.227201 (E_RNA) where: Base-Base interactions energy: -81.734 where: short stacking energy: -51.727 Base-Backbone interact. energy: 0.568 local terms energy: -124.060821 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -218.053445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.053445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053445 (E_RNA) where: Base-Base interactions energy: -96.487 where: short stacking energy: -76.683 Base-Backbone interact. energy: 2.036 local terms energy: -123.602649 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -630.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.649109 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -200.295 Base-Backbone interact. energy: -1.552 local terms energy: -214.789540 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -59.587 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -583.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083518 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -176.822 Base-Backbone interact. energy: -0.058 local terms energy: -187.913933 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -583.317706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317706 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.614 local terms energy: -204.839865 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -51.356 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -556.093997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093997 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -172.653 Base-Backbone interact. energy: -2.448 local terms energy: -187.616900 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -39.588 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -439.768993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.768993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768993 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -153.857 Base-Backbone interact. energy: 0.856 local terms energy: -174.476086 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.931964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.931964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931964 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -126.505 Base-Backbone interact. energy: 0.387 local terms energy: -159.874738 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -20.419 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -380.957690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.957690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.957690 (E_RNA) where: Base-Base interactions energy: -223.065 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.025 local terms energy: -157.867162 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -204.473518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.473518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473518 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -79.845 Base-Backbone interact. energy: -0.978 local terms energy: -121.173368 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -6.842 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -307.133518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.133518 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.762 local terms energy: -136.225592 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -221.586417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.586417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.586417 (E_RNA) where: Base-Base interactions energy: -108.072 where: short stacking energy: -39.084 Base-Backbone interact. energy: 3.040 local terms energy: -116.554791 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: 5.627 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -634.690814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.690814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.690814 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -197.402 Base-Backbone interact. energy: -0.890 local terms energy: -219.402942 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -608.901679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901679 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -178.895 Base-Backbone interact. energy: -1.974 local terms energy: -204.815294 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -598.240492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240492 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -188.933 Base-Backbone interact. energy: -0.212 local terms energy: -191.000882 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -25.657 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -551.760249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.760249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760249 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.501 local terms energy: -178.383628 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -467.945637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.945637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.945637 (E_RNA) where: Base-Base interactions energy: -287.585 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.151 local terms energy: -180.209568 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -18.625 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -421.642222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.642222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.642222 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -128.784 Base-Backbone interact. energy: 0.055 local terms energy: -169.500833 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -413.654414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.654414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.654414 (E_RNA) where: Base-Base interactions energy: -248.342 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.992 local terms energy: -164.320739 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -349.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.079211 (E_RNA) where: Base-Base interactions energy: -213.382 where: short stacking energy: -109.095 Base-Backbone interact. energy: 0.057 local terms energy: -135.753806 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -189.846876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.846876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.846876 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.489 local terms energy: -118.749771 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -191.850357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850357 (E_RNA) where: Base-Base interactions energy: -88.802 where: short stacking energy: -67.110 Base-Backbone interact. energy: 4.463 local terms energy: -107.511184 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: 4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -637.801002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.801002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.801002 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.947 local terms energy: -218.640763 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -597.853010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853010 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -163.158 Base-Backbone interact. energy: -2.397 local terms energy: -211.552845 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -50.824 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -571.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198588 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -182.737 Base-Backbone interact. energy: 1.760 local terms energy: -188.733516 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -589.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855406 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -189.981 Base-Backbone interact. energy: 2.843 local terms energy: -200.072250 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -57.233 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -452.573015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.573015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.573015 (E_RNA) where: Base-Base interactions energy: -277.641 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.798 local terms energy: -173.134539 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -32.051 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -435.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.533421 (E_RNA) where: Base-Base interactions energy: -250.550 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.300 local terms energy: -184.682630 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -375.092868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.092868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092868 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.876 local terms energy: -163.739689 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -381.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.622972 (E_RNA) where: Base-Base interactions energy: -219.324 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.745 local terms energy: -161.554749 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -210.649543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.649543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.649543 (E_RNA) where: Base-Base interactions energy: -77.805 where: short stacking energy: -72.642 Base-Backbone interact. energy: -1.073 local terms energy: -131.771895 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -188.703435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.703435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.703435 (E_RNA) where: Base-Base interactions energy: -70.552 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.828 local terms energy: -117.323218 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -616.650841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.650841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.650841 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -198.777 Base-Backbone interact. energy: -1.854 local terms energy: -221.682769 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -58.374 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -602.277874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277874 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -182.446 Base-Backbone interact. energy: 0.319 local terms energy: -192.867512 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -577.345211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345211 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.010 local terms energy: -192.315708 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -40.641 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -613.281843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281843 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -179.776 Base-Backbone interact. energy: 0.570 local terms energy: -206.161159 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -454.996387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.996387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.996387 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -124.558 Base-Backbone interact. energy: -1.079 local terms energy: -187.523926 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -30.898 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -410.702560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.702560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.702560 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -137.114 Base-Backbone interact. energy: 0.128 local terms energy: -153.966576 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -391.147578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147578 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.406 local terms energy: -164.259872 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -31.397 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -353.229227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229227 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.434 local terms energy: -135.763122 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -202.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.461487 (E_RNA) where: Base-Base interactions energy: -70.298 where: short stacking energy: -66.529 Base-Backbone interact. energy: 0.159 local terms energy: -132.322584 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -165.143597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.143597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.143597 (E_RNA) where: Base-Base interactions energy: -74.546 where: short stacking energy: -63.205 Base-Backbone interact. energy: 0.466 local terms energy: -91.062723 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: 6.840 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -613.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706269 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -174.351 Base-Backbone interact. energy: -2.263 local terms energy: -207.914125 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -612.818343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818343 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -191.155 Base-Backbone interact. energy: -0.319 local terms energy: -216.152937 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -642.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.677701 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -197.170 Base-Backbone interact. energy: -0.558 local terms energy: -205.228763 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -570.392786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392786 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -165.185 Base-Backbone interact. energy: -1.142 local terms energy: -194.498899 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -37.529 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -459.733625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.733625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.733625 (E_RNA) where: Base-Base interactions energy: -284.363 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.591 local terms energy: -174.780404 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -418.973506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.973506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.973506 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.870 local terms energy: -153.234741 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -471.171362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.171362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171362 (E_RNA) where: Base-Base interactions energy: -312.107 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.526 local terms energy: -158.537459 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -27.989 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -341.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.755654 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -95.854 Base-Backbone interact. energy: 0.364 local terms energy: -140.683531 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -192.165503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.165503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.165503 (E_RNA) where: Base-Base interactions energy: -67.983 where: short stacking energy: -47.048 Base-Backbone interact. energy: 2.134 local terms energy: -126.317117 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -3.733 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -200.785796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.785796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.785796 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -52.131 Base-Backbone interact. energy: -1.540 local terms energy: -127.119650 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: 2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -636.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.564774 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -197.747 Base-Backbone interact. energy: -1.430 local terms energy: -211.286698 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -602.732182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732182 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -188.254 Base-Backbone interact. energy: 0.195 local terms energy: -209.573556 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -49.549 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -617.713147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.713147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.713147 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -188.314 Base-Backbone interact. energy: 0.410 local terms energy: -189.878363 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -39.251 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -533.250074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.250074 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -159.984 Base-Backbone interact. energy: 1.502 local terms energy: -193.712156 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -41.159 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -475.206133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206133 (E_RNA) where: Base-Base interactions energy: -288.078 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.767 local terms energy: -186.362054 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -38.999 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -516.902429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902429 (E_RNA) where: Base-Base interactions energy: -344.062 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.543 local terms energy: -172.296817 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -411.291076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.291076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.291076 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -116.383 Base-Backbone interact. energy: -1.595 local terms energy: -152.270239 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -356.676439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.676439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676439 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -101.728 Base-Backbone interact. energy: 0.900 local terms energy: -150.881471 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -245.427033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.427033 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -71.244 Base-Backbone interact. energy: 1.111 local terms energy: -130.393278 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -1.565 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -202.151889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.151889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.151889 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -53.903 Base-Backbone interact. energy: -1.041 local terms energy: -114.289085 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: 1.979 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -614.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952834 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -189.565 Base-Backbone interact. energy: -0.253 local terms energy: -199.705455 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -610.013236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013236 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -186.113 Base-Backbone interact. energy: -0.649 local terms energy: -207.153710 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -44.285 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: 20 Temperature: 1.000000 Total energy: -649.068040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.068040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.068040 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -188.596 Base-Backbone interact. energy: -0.340 local terms energy: -218.480964 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -50.878 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -547.325017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325017 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.869 local terms energy: -179.861606 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -546.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712571 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.569 local terms energy: -178.910256 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -428.215758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.215758 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.999 local terms energy: -165.313109 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -437.750014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750014 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.434 local terms energy: -170.830135 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -32.591 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -366.287744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.287744 (E_RNA) where: Base-Base interactions energy: -215.341 where: short stacking energy: -114.788 Base-Backbone interact. energy: -1.364 local terms energy: -149.582504 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -213.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.176297 (E_RNA) where: Base-Base interactions energy: -72.354 where: short stacking energy: -55.947 Base-Backbone interact. energy: -1.285 local terms energy: -139.537998 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: 2.232 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -221.537360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.537360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.537360 (E_RNA) where: Base-Base interactions energy: -79.234 where: short stacking energy: -59.342 Base-Backbone interact. energy: 1.007 local terms energy: -143.310508 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -633.386221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.386221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.386221 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.749 local terms energy: -212.141320 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -653.978811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.978811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.978811 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -202.121 Base-Backbone interact. energy: -0.691 local terms energy: -224.079185 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -568.738817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738817 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.077 local terms energy: -202.016405 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.036134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036134 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -161.646 Base-Backbone interact. energy: 2.352 local terms energy: -181.492854 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -535.159947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159947 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -173.616 Base-Backbone interact. energy: -1.314 local terms energy: -200.339069 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.185 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -428.229996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.229996 (E_RNA) where: Base-Base interactions energy: -275.200 where: short stacking energy: -124.593 Base-Backbone interact. energy: 2.990 local terms energy: -156.020588 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -385.672172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672172 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -110.342 Base-Backbone interact. energy: -1.217 local terms energy: -150.862872 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -19.820 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -397.501555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501555 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.758 local terms energy: -155.364445 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -198.618026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.618026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.618026 (E_RNA) where: Base-Base interactions energy: -63.010 where: short stacking energy: -58.625 Base-Backbone interact. energy: -1.092 local terms energy: -134.516059 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -0.747 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -194.723219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.723219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.723219 (E_RNA) where: Base-Base interactions energy: -72.815 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.528 local terms energy: -121.379970 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -705.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.576225 (E_RNA) where: Base-Base interactions energy: -486.887 where: short stacking energy: -212.969 Base-Backbone interact. energy: -1.309 local terms energy: -217.380354 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -619.434911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.434911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.434911 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -183.371 Base-Backbone interact. energy: -0.643 local terms energy: -202.058779 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.591 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.958942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958942 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -157.435 Base-Backbone interact. energy: 1.050 local terms energy: -198.817965 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -523.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748306 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -144.132 Base-Backbone interact. energy: -1.672 local terms energy: -172.529021 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -520.808727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.808727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808727 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -165.903 Base-Backbone interact. energy: 0.388 local terms energy: -183.478029 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -394.706726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.706726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.706726 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -103.692 Base-Backbone interact. energy: -1.653 local terms energy: -155.521997 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -17.726 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -375.478117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.478117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.478117 (E_RNA) where: Base-Base interactions energy: -192.711 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.680 local terms energy: -182.087404 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -353.896191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.896191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896191 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -90.624 Base-Backbone interact. energy: -2.310 local terms energy: -145.210601 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -13.871 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -207.262840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.262840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.262840 (E_RNA) where: Base-Base interactions energy: -72.539 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.271 local terms energy: -134.451983 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -210.462998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.462998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.462998 (E_RNA) where: Base-Base interactions energy: -87.663 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.460 local terms energy: -122.339905 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -695.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.739597 (E_RNA) where: Base-Base interactions energy: -470.337 where: short stacking energy: -218.787 Base-Backbone interact. energy: -0.710 local terms energy: -224.693092 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -51.123 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -604.380245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380245 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -173.292 Base-Backbone interact. energy: -3.490 local terms energy: -194.720139 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.616244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.616244 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -171.607 Base-Backbone interact. energy: 0.437 local terms energy: -212.728639 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -554.188691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188691 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -171.970 Base-Backbone interact. energy: -1.323 local terms energy: -185.530347 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -501.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226414 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -130.112 Base-Backbone interact. energy: -1.296 local terms energy: -174.247624 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -376.438384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.438384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438384 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.651 local terms energy: -155.316621 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -17.901 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -368.162321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.162321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.162321 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -117.158 Base-Backbone interact. energy: -1.103 local terms energy: -158.158855 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -333.332296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332296 (E_RNA) where: Base-Base interactions energy: -189.927 where: short stacking energy: -92.154 Base-Backbone interact. energy: -1.814 local terms energy: -141.590869 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -12.286 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -204.922326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.922326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.922326 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -62.019 Base-Backbone interact. energy: -0.650 local terms energy: -132.249246 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -2.632 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -191.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.015018 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -59.673 Base-Backbone interact. energy: 0.417 local terms energy: -113.732541 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -708.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.024255 (E_RNA) where: Base-Base interactions energy: -483.641 where: short stacking energy: -230.795 Base-Backbone interact. energy: 0.346 local terms energy: -224.729598 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -615.405262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405262 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -174.972 Base-Backbone interact. energy: -2.585 local terms energy: -194.454159 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -37.349 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -596.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700463 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -190.963 Base-Backbone interact. energy: -2.929 local terms energy: -210.594468 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -52.366 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917226 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -166.669 Base-Backbone interact. energy: -1.822 local terms energy: -187.485043 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -42.664 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -503.869716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.869716 (E_RNA) where: Base-Base interactions energy: -308.617 where: short stacking energy: -143.004 Base-Backbone interact. energy: -1.504 local terms energy: -193.748948 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -23.924 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -414.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.152503 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -128.326 Base-Backbone interact. energy: -1.498 local terms energy: -170.786457 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -354.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417682 (E_RNA) where: Base-Base interactions energy: -216.307 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.316 local terms energy: -137.794714 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -21.034 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -380.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324115 (E_RNA) where: Base-Base interactions energy: -230.383 where: short stacking energy: -112.952 Base-Backbone interact. energy: 0.049 local terms energy: -149.990829 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -215.783024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.783024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.783024 (E_RNA) where: Base-Base interactions energy: -93.402 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.412 local terms energy: -121.968693 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -180.145884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.145884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.145884 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.627 local terms energy: -121.593926 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -705.405460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.405460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.405460 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -212.544 Base-Backbone interact. energy: -0.743 local terms energy: -223.155021 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -662.752777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.752777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.752777 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -190.484 Base-Backbone interact. energy: -1.354 local terms energy: -213.874853 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -591.367327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367327 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -188.098 Base-Backbone interact. energy: -1.456 local terms energy: -216.318665 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -525.284624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284624 (E_RNA) where: Base-Base interactions energy: -326.629 where: short stacking energy: -170.755 Base-Backbone interact. energy: 0.420 local terms energy: -199.075514 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -501.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327180 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -138.896 Base-Backbone interact. energy: -1.744 local terms energy: -191.206381 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -41.838 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -463.557801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.557801 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.913 local terms energy: -167.301810 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.937 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -377.928580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.928580 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -115.430 Base-Backbone interact. energy: -1.514 local terms energy: -147.185547 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -15.092 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -359.644110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.644110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.644110 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -94.163 Base-Backbone interact. energy: 0.290 local terms energy: -165.579569 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -221.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828510 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -50.437 Base-Backbone interact. energy: -0.686 local terms energy: -140.770743 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -203.726531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726531 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.739 local terms energy: -131.778243 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -713.646649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.646649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.646649 (E_RNA) where: Base-Base interactions energy: -484.960 where: short stacking energy: -219.757 Base-Backbone interact. energy: -1.165 local terms energy: -227.521771 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -655.390043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.390043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.390043 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -190.000 Base-Backbone interact. energy: -1.841 local terms energy: -212.509245 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -46.042 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: 26 Temperature: 1.000000 Total energy: -582.402277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.402277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402277 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -167.258 Base-Backbone interact. energy: -1.491 local terms energy: -207.473192 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -513.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357186 (E_RNA) where: Base-Base interactions energy: -321.461 where: short stacking energy: -149.666 Base-Backbone interact. energy: -1.164 local terms energy: -190.732497 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.923 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.994241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.994241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.994241 (E_RNA) where: Base-Base interactions energy: -350.062 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.208 local terms energy: -180.724375 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -27.531 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -443.374800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374800 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -140.961 Base-Backbone interact. energy: -1.418 local terms energy: -180.632219 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.343 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -358.770040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770040 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.148 local terms energy: -148.552044 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -374.413177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413177 (E_RNA) where: Base-Base interactions energy: -212.692 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.787 local terms energy: -160.934540 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -26.825 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -196.187095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.187095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.187095 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.875 local terms energy: -113.045552 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -190.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.596521 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.186 local terms energy: -124.097707 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -5.198 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -709.297146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.297146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.297146 (E_RNA) where: Base-Base interactions energy: -489.672 where: short stacking energy: -208.578 Base-Backbone interact. energy: -0.448 local terms energy: -219.176983 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -652.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.424788 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -198.017 Base-Backbone interact. energy: -2.058 local terms energy: -223.657101 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -596.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483944 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -182.648 Base-Backbone interact. energy: -2.390 local terms energy: -205.938545 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -44.401 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -536.709634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709634 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -155.700 Base-Backbone interact. energy: -1.068 local terms energy: -182.669676 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.428 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -485.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246832 (E_RNA) where: Base-Base interactions energy: -298.992 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.315 local terms energy: -185.940462 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -33.122 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -427.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379388 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -115.755 Base-Backbone interact. energy: 0.191 local terms energy: -171.409996 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -406.213090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213090 (E_RNA) where: Base-Base interactions energy: -245.294 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.020 local terms energy: -160.939179 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -22.125 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -334.783708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.783708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.783708 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.625 local terms energy: -146.560190 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -208.113644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.113644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.113644 (E_RNA) where: Base-Base interactions energy: -86.949 where: short stacking energy: -59.787 Base-Backbone interact. energy: 2.998 local terms energy: -124.162407 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: 6.014 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -187.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.172515 (E_RNA) where: Base-Base interactions energy: -64.581 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.392 local terms energy: -122.199483 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: 1.848 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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -707.738177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.738177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.738177 (E_RNA) where: Base-Base interactions energy: -477.345 where: short stacking energy: -218.835 Base-Backbone interact. energy: -1.046 local terms energy: -229.347037 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -646.041779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.041779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.041779 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -186.113 Base-Backbone interact. energy: -2.598 local terms energy: -202.500917 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -45.794 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: 28 Temperature: 1.000000 Total energy: -593.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577913 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -170.494 Base-Backbone interact. energy: -1.465 local terms energy: -210.067246 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -50.606 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -539.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947982 (E_RNA) where: Base-Base interactions energy: -346.226 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.574 local terms energy: -193.148015 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -489.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.750624 (E_RNA) where: Base-Base interactions energy: -304.851 where: short stacking energy: -143.296 Base-Backbone interact. energy: 1.545 local terms energy: -186.443654 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -27.408 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -477.025145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.025145 (E_RNA) where: Base-Base interactions energy: -304.021 where: short stacking energy: -162.399 Base-Backbone interact. energy: 1.076 local terms energy: -174.079922 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -365.211573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211573 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.839 local terms energy: -142.433885 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -10.937 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -330.332126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.332126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.332126 (E_RNA) where: Base-Base interactions energy: -192.983 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.651 local terms energy: -138.000379 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -16.413 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -227.111055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111055 (E_RNA) where: Base-Base interactions energy: -106.840 where: short stacking energy: -67.842 Base-Backbone interact. energy: 1.622 local terms energy: -121.893572 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -210.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.640946 (E_RNA) where: Base-Base interactions energy: -86.604 where: short stacking energy: -63.318 Base-Backbone interact. energy: -1.983 local terms energy: -122.054123 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: 2.201 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -718.064626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.064626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.064626 (E_RNA) where: Base-Base interactions energy: -481.286 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.584 local terms energy: -236.194453 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -626.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.612356 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -182.949 Base-Backbone interact. energy: -0.613 local terms energy: -208.370994 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -50.043 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -595.610494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610494 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -188.725 Base-Backbone interact. energy: -0.887 local terms energy: -205.596411 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -26.148 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -510.823017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823017 (E_RNA) where: Base-Base interactions energy: -315.588 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.545 local terms energy: -194.690378 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -46.804 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -556.046788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046788 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -149.275 Base-Backbone interact. energy: -2.049 local terms energy: -184.179937 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -438.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.774965 (E_RNA) where: Base-Base interactions energy: -268.221 where: short stacking energy: -124.566 Base-Backbone interact. energy: -1.245 local terms energy: -169.308165 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -390.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.189017 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -126.548 Base-Backbone interact. energy: 4.898 local terms energy: -171.110469 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -380.627717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.627717 (E_RNA) where: Base-Base interactions energy: -217.789 where: short stacking energy: -105.782 Base-Backbone interact. energy: 1.111 local terms energy: -163.949659 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -203.052753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052753 (E_RNA) where: Base-Base interactions energy: -81.984 where: short stacking energy: -67.037 Base-Backbone interact. energy: -1.067 local terms energy: -120.001493 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -200.872338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.872338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872338 (E_RNA) where: Base-Base interactions energy: -70.011 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.773 local terms energy: -130.088506 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -717.753526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.753526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.753526 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -211.574 Base-Backbone interact. energy: -1.675 local terms energy: -230.253276 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -628.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.143982 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -184.145 Base-Backbone interact. energy: -2.199 local terms energy: -210.290312 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -592.689362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689362 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -179.958 Base-Backbone interact. energy: -2.440 local terms energy: -209.108510 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -545.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849352 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -176.111 Base-Backbone interact. energy: -1.066 local terms energy: -188.680675 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.278 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -557.899320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899320 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.321 local terms energy: -173.965186 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -429.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.867242 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.076 local terms energy: -174.987443 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -387.137027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.137027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.137027 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.612 local terms energy: -147.147442 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -27.364 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: 30 Temperature: 1.250000 Total energy: -369.169930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.169930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.169930 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.260 local terms energy: -159.681596 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -234.681066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.681066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.681066 (E_RNA) where: Base-Base interactions energy: -87.421 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.179 local terms energy: -147.081950 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -186.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181842 (E_RNA) where: Base-Base interactions energy: -64.933 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.730 local terms energy: -120.519208 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: 7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -706.415291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.415291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.415291 (E_RNA) where: Base-Base interactions energy: -492.081 where: short stacking energy: -214.359 Base-Backbone interact. energy: -1.503 local terms energy: -212.831173 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -621.124356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.124356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124356 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -210.878 Base-Backbone interact. energy: -1.191 local terms energy: -205.392248 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -61.229 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -613.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.700713 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.837 local terms energy: -201.332700 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -530.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.571656 (E_RNA) where: Base-Base interactions energy: -330.166 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.308 local terms energy: -200.096909 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -42.530 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -539.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400290 (E_RNA) where: Base-Base interactions energy: -359.472 where: short stacking energy: -138.761 Base-Backbone interact. energy: -1.114 local terms energy: -178.813878 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -406.188528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.188528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.188528 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.806 local terms energy: -155.370145 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -449.528466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.528466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.528466 (E_RNA) where: Base-Base interactions energy: -282.423 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.468 local terms energy: -166.638063 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -27.914 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -355.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.969494 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.757 local terms energy: -155.420530 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -213.829528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.829528 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -70.141 Base-Backbone interact. energy: -1.218 local terms energy: -135.813059 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -207.187420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187420 (E_RNA) where: Base-Base interactions energy: -89.158 where: short stacking energy: -53.874 Base-Backbone interact. energy: -1.223 local terms energy: -116.805671 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: 4.662 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -691.289263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.289263 (E_RNA) where: Base-Base interactions energy: -458.720 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.923 local terms energy: -231.646477 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -633.233002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.233002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.233002 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -206.828 Base-Backbone interact. energy: 0.013 local terms energy: -212.090471 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -626.575888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.575888 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -196.237 Base-Backbone interact. energy: 0.454 local terms energy: -210.459049 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -534.598050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598050 (E_RNA) where: Base-Base interactions energy: -330.994 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.724 local terms energy: -202.880273 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -553.967041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967041 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.934 local terms energy: -192.907255 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -46.730 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -414.816439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.816439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.816439 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.745 local terms energy: -161.375808 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -19.903 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -457.683025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.683025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.683025 (E_RNA) where: Base-Base interactions energy: -294.199 where: short stacking energy: -136.189 Base-Backbone interact. energy: 0.636 local terms energy: -164.119296 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -361.196599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.196599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.196599 (E_RNA) where: Base-Base interactions energy: -208.428 where: short stacking energy: -103.011 Base-Backbone interact. energy: 2.138 local terms energy: -154.906379 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -217.204594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204594 (E_RNA) where: Base-Base interactions energy: -95.056 where: short stacking energy: -70.458 Base-Backbone interact. energy: -2.198 local terms energy: -119.951387 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -201.511477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.511477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.511477 (E_RNA) where: Base-Base interactions energy: -73.849 where: short stacking energy: -67.913 Base-Backbone interact. energy: -0.926 local terms energy: -126.736235 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -703.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.594007 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -212.788 Base-Backbone interact. energy: -0.061 local terms energy: -230.839948 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -62.884 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -641.013166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.013166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.013166 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -184.951 Base-Backbone interact. energy: 0.010 local terms energy: -215.094418 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -52.761 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -621.663407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.663407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.663407 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -181.073 Base-Backbone interact. energy: -0.874 local terms energy: -209.689117 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -575.072960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072960 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -160.455 Base-Backbone interact. energy: -1.544 local terms energy: -196.933277 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -491.466885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.466885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.466885 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.879 local terms energy: -193.100701 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -453.803980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.803980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803980 (E_RNA) where: Base-Base interactions energy: -271.453 where: short stacking energy: -141.453 Base-Backbone interact. energy: -1.849 local terms energy: -180.502215 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -35.094 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -412.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511601 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.153 local terms energy: -146.515751 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -391.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313430 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.394 local terms energy: -149.686505 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -225.402442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402442 (E_RNA) where: Base-Base interactions energy: -91.947 where: short stacking energy: -57.572 Base-Backbone interact. energy: -1.091 local terms energy: -132.365178 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: 1.612 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -183.236864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.236864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.236864 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -53.297 Base-Backbone interact. energy: -1.268 local terms energy: -118.292524 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -5.405 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -715.147464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.147464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.147464 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -212.509 Base-Backbone interact. energy: -0.327 local terms energy: -229.583755 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -638.112279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.112279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112279 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -196.051 Base-Backbone interact. energy: 0.025 local terms energy: -200.287613 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -612.234142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234142 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -189.469 Base-Backbone interact. energy: 0.043 local terms energy: -226.587074 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -52.888 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -576.828806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828806 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -155.191 Base-Backbone interact. energy: 0.811 local terms energy: -187.387248 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -533.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255249 (E_RNA) where: Base-Base interactions energy: -349.542 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.152 local terms energy: -183.561421 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -474.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.338104 (E_RNA) where: Base-Base interactions energy: -308.586 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.025 local terms energy: -165.727163 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -26.859 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -383.032763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032763 (E_RNA) where: Base-Base interactions energy: -230.848 where: short stacking energy: -109.813 Base-Backbone interact. energy: -1.578 local terms energy: -150.606773 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -14.927 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -363.896077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896077 (E_RNA) where: Base-Base interactions energy: -214.709 where: short stacking energy: -104.253 Base-Backbone interact. energy: -1.364 local terms energy: -147.822600 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -213.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272772 (E_RNA) where: Base-Base interactions energy: -101.615 where: short stacking energy: -68.315 Base-Backbone interact. energy: 1.072 local terms energy: -112.730208 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -215.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204470 (E_RNA) where: Base-Base interactions energy: -92.382 where: short stacking energy: -54.557 Base-Backbone interact. energy: 1.342 local terms energy: -124.164100 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 1.376 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -721.154229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.154229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.154229 (E_RNA) where: Base-Base interactions energy: -490.985 where: short stacking energy: -217.447 Base-Backbone interact. energy: 0.165 local terms energy: -230.334006 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -644.910012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.910012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.910012 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -194.849 Base-Backbone interact. energy: -0.954 local terms energy: -220.638976 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -575.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180514 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.910 local terms energy: -202.329803 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -563.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923036 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -162.416 Base-Backbone interact. energy: 0.302 local terms energy: -184.128536 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -572.420753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420753 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -175.380 Base-Backbone interact. energy: -1.347 local terms energy: -203.363636 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -435.564408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.564408 (E_RNA) where: Base-Base interactions energy: -282.170 where: short stacking energy: -112.171 Base-Backbone interact. energy: -2.901 local terms energy: -150.493604 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -420.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997513 (E_RNA) where: Base-Base interactions energy: -252.551 where: short stacking energy: -116.633 Base-Backbone interact. energy: -3.220 local terms energy: -165.226443 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -24.039 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: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -362.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.226662 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -86.719 Base-Backbone interact. energy: -1.160 local terms energy: -143.193162 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -204.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.828636 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -64.070 Base-Backbone interact. energy: -1.016 local terms energy: -130.149358 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -238.780171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.780171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.780171 (E_RNA) where: Base-Base interactions energy: -106.740 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.713 local terms energy: -131.326483 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -712.050093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.050093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.050093 (E_RNA) where: Base-Base interactions energy: -480.887 where: short stacking energy: -214.911 Base-Backbone interact. energy: -0.471 local terms energy: -230.691745 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -627.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.780097 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -184.185 Base-Backbone interact. energy: -0.781 local terms energy: -212.703102 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -48.453 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -571.350100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350100 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -178.040 Base-Backbone interact. energy: -1.251 local terms energy: -201.338057 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -50.700 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -570.151775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151775 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -162.856 Base-Backbone interact. energy: -1.146 local terms energy: -200.862559 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -42.549 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -544.822740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822740 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -156.750 Base-Backbone interact. energy: 0.291 local terms energy: -181.499250 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -465.110595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110595 (E_RNA) where: Base-Base interactions energy: -284.195 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.584 local terms energy: -180.331869 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -30.993 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -394.823958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.823958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.823958 (E_RNA) where: Base-Base interactions energy: -237.300 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.383 local terms energy: -157.140784 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -19.556 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -347.572456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.572456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.572456 (E_RNA) where: Base-Base interactions energy: -204.991 where: short stacking energy: -91.392 Base-Backbone interact. energy: 2.105 local terms energy: -144.686711 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -11.791 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -233.463941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.463941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.463941 (E_RNA) where: Base-Base interactions energy: -109.284 where: short stacking energy: -64.190 Base-Backbone interact. energy: 1.036 local terms energy: -125.215949 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: 3.724 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -218.302199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.302199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.302199 (E_RNA) where: Base-Base interactions energy: -85.796 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.846 local terms energy: -131.661055 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -714.050789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.050789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.050789 (E_RNA) where: Base-Base interactions energy: -498.287 where: short stacking energy: -205.330 Base-Backbone interact. energy: -0.864 local terms energy: -214.899274 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -58.561 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -616.162819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.162819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162819 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -173.556 Base-Backbone interact. energy: 0.765 local terms energy: -209.331274 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -610.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853087 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.478 local terms energy: -206.234651 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -579.027887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027887 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.422 local terms energy: -186.371981 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -519.176903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176903 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.221 local terms energy: -184.560390 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -38.247 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -512.825498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.825498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.825498 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.300 local terms energy: -180.331340 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -428.387156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.387156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.387156 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.448 local terms energy: -171.996402 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -340.927382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.927382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.927382 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.528 local terms energy: -138.862759 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -264.888417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.888417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888417 (E_RNA) where: Base-Base interactions energy: -135.411 where: short stacking energy: -83.780 Base-Backbone interact. energy: 3.680 local terms energy: -133.157487 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -190.316056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.316056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.316056 (E_RNA) where: Base-Base interactions energy: -91.968 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.228 local terms energy: -98.120307 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: 11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -721.294564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.294564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.294564 (E_RNA) where: Base-Base interactions energy: -491.078 where: short stacking energy: -225.344 Base-Backbone interact. energy: -0.755 local terms energy: -229.461487 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -629.313290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.313290 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.992 local terms energy: -197.351705 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -614.637813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637813 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -174.773 Base-Backbone interact. energy: -2.608 local terms energy: -195.565040 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -41.391 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -565.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140056 (E_RNA) where: Base-Base interactions energy: -353.889 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.491 local terms energy: -210.760474 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -48.784 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: 38 Temperature: 1.100000 Total energy: -523.732459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.732459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.732459 (E_RNA) where: Base-Base interactions energy: -334.141 where: short stacking energy: -145.859 Base-Backbone interact. energy: -0.636 local terms energy: -188.955382 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -507.219521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.219521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.219521 (E_RNA) where: Base-Base interactions energy: -341.146 where: short stacking energy: -151.551 Base-Backbone interact. energy: 0.572 local terms energy: -166.645198 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -390.409249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409249 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -95.459 Base-Backbone interact. energy: 0.114 local terms energy: -167.051513 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -413.318953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.318953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.318953 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -108.495 Base-Backbone interact. energy: -1.004 local terms energy: -168.434579 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -271.963686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.963686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963686 (E_RNA) where: Base-Base interactions energy: -127.847 where: short stacking energy: -72.124 Base-Backbone interact. energy: 0.536 local terms energy: -144.652979 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -9.422 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -184.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.005384 (E_RNA) where: Base-Base interactions energy: -73.098 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.515 local terms energy: -110.392413 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -0.480 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -708.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.294592 (E_RNA) where: Base-Base interactions energy: -503.343 where: short stacking energy: -207.680 Base-Backbone interact. energy: -0.664 local terms energy: -204.287373 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.947 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: 39 Temperature: 0.950000 Total energy: -612.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577757 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -180.075 Base-Backbone interact. energy: -2.869 local terms energy: -210.954361 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.519285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519285 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.236 local terms energy: -200.193968 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -565.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043375 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.281 local terms energy: -192.171430 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -508.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698094 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.591 local terms energy: -187.574873 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -42.228 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: 39 Temperature: 1.150000 Total energy: -445.617963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.617963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.617963 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -126.607 Base-Backbone interact. energy: 4.988 local terms energy: -165.262180 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -357.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.291224 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -110.929 Base-Backbone interact. energy: 5.364 local terms energy: -154.391018 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -18.330 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -398.464080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.464080 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -136.612 Base-Backbone interact. energy: 1.176 local terms energy: -141.516264 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.067 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: 39 Temperature: 1.300000 Total energy: -254.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.830944 (E_RNA) where: Base-Base interactions energy: -126.214 where: short stacking energy: -77.176 Base-Backbone interact. energy: -0.335 local terms energy: -128.281906 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -180.530034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.530034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.530034 (E_RNA) where: Base-Base interactions energy: -75.336 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.707 local terms energy: -104.487201 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -1.512 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -717.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.827900 (E_RNA) where: Base-Base interactions energy: -495.083 where: short stacking energy: -197.226 Base-Backbone interact. energy: -0.383 local terms energy: -222.362043 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -56.752 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: 40 Temperature: 0.950000 Total energy: -632.454117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.454117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.454117 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -197.795 Base-Backbone interact. energy: -1.504 local terms energy: -213.831041 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -51.094 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -601.125468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125468 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -179.948 Base-Backbone interact. energy: -0.639 local terms energy: -214.425598 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -49.192 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -578.481689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481689 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.367 local terms energy: -192.820304 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -521.592085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.592085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592085 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.539 local terms energy: -197.574278 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -465.692526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692526 (E_RNA) where: Base-Base interactions energy: -288.463 where: short stacking energy: -164.952 Base-Backbone interact. energy: -1.326 local terms energy: -175.903365 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -40.309 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: 40 Temperature: 1.200000 Total energy: -404.413649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.413649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413649 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -113.404 Base-Backbone interact. energy: -1.057 local terms energy: -158.442782 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -17.993 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -380.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.940780 (E_RNA) where: Base-Base interactions energy: -220.577 where: short stacking energy: -111.855 Base-Backbone interact. energy: -1.149 local terms energy: -159.214786 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -22.547 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -252.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.701068 (E_RNA) where: Base-Base interactions energy: -117.213 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.153 local terms energy: -135.334925 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -181.336954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.336954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.336954 (E_RNA) where: Base-Base interactions energy: -56.914 where: short stacking energy: -37.214 Base-Backbone interact. energy: -2.523 local terms energy: -121.900104 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -721.122552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.122552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.122552 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -205.650 Base-Backbone interact. energy: -0.284 local terms energy: -222.506141 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -621.487901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.487901 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.298 local terms energy: -213.223948 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -613.386858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.386858 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -191.108 Base-Backbone interact. energy: -1.215 local terms energy: -208.611327 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -580.201501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201501 (E_RNA) where: Base-Base interactions energy: -380.266 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.009 local terms energy: -199.926122 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.254713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254713 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.360 local terms energy: -192.205612 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -466.322831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.322831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322831 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -142.515 Base-Backbone interact. energy: 0.570 local terms energy: -168.235065 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -371.187308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.187308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187308 (E_RNA) where: Base-Base interactions energy: -218.042 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.447 local terms energy: -152.698695 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -339.153134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153134 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -100.929 Base-Backbone interact. energy: -1.447 local terms energy: -128.324212 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -13.988 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -265.482290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482290 (E_RNA) where: Base-Base interactions energy: -148.002 where: short stacking energy: -74.384 Base-Backbone interact. energy: 0.130 local terms energy: -117.609726 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: 8.714 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -188.512255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.512255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.512255 (E_RNA) where: Base-Base interactions energy: -67.476 where: short stacking energy: -63.303 Base-Backbone interact. energy: -1.423 local terms energy: -119.613361 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -710.345734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.345734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.345734 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -217.013 Base-Backbone interact. energy: 0.775 local terms energy: -216.023537 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -28.911 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -620.860229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.860229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.860229 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -181.143 Base-Backbone interact. energy: -3.038 local terms energy: -208.361634 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.438 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -639.399451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.399451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399451 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -199.907 Base-Backbone interact. energy: 1.988 local terms energy: -204.149894 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -567.813536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813536 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -180.218 Base-Backbone interact. energy: -0.355 local terms energy: -192.029438 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -570.136928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136928 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -177.570 Base-Backbone interact. energy: -0.661 local terms energy: -197.322367 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -52.631 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: 42 Temperature: 1.150000 Total energy: -508.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476969 (E_RNA) where: Base-Base interactions energy: -321.645 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.667 local terms energy: -186.164612 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -45.537 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -379.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259927 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -126.483 Base-Backbone interact. energy: 1.486 local terms energy: -147.059895 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -337.778427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778427 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.834 local terms energy: -135.185211 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -14.637 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -234.308582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308582 (E_RNA) where: Base-Base interactions energy: -93.904 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.550 local terms energy: -139.854977 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -257.903828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.903828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.903828 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -82.461 Base-Backbone interact. energy: 0.430 local terms energy: -127.431107 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -6.243 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -720.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.153797 (E_RNA) where: Base-Base interactions energy: -494.100 where: short stacking energy: -202.802 Base-Backbone interact. energy: -2.295 local terms energy: -223.758676 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -55.921 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -638.697525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.697525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.697525 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -188.576 Base-Backbone interact. energy: 0.969 local terms energy: -203.268969 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -598.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448186 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -170.832 Base-Backbone interact. energy: -1.753 local terms energy: -205.255289 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.156 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -578.534919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534919 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.898 local terms energy: -197.435049 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -528.852028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852028 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.384 local terms energy: -192.097029 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -459.605373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.605373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605373 (E_RNA) where: Base-Base interactions energy: -287.766 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.779 local terms energy: -171.060064 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -381.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583390 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.548 local terms energy: -159.679987 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -398.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078012 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -131.690 Base-Backbone interact. energy: -1.298 local terms energy: -140.412192 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -9.763 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -243.614906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.614906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.614906 (E_RNA) where: Base-Base interactions energy: -116.088 where: short stacking energy: -65.930 Base-Backbone interact. energy: -2.279 local terms energy: -125.247742 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -2.765 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: 43 Temperature: 1.350000 Total energy: -247.677962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.677962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.677962 (E_RNA) where: Base-Base interactions energy: -131.148 where: short stacking energy: -81.570 Base-Backbone interact. energy: 1.132 local terms energy: -117.661957 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: 3.256 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -716.798760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.798760 (E_RNA) where: Base-Base interactions energy: -493.021 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.424 local terms energy: -223.353603 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -55.127 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -653.249155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.249155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.249155 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.056 local terms energy: -207.398037 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -588.934172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934172 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.911 local terms energy: -189.165570 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -584.364183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364183 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -185.381 Base-Backbone interact. energy: -0.344 local terms energy: -212.529518 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -540.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209767 (E_RNA) where: Base-Base interactions energy: -357.268 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.296 local terms energy: -182.645505 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -34.879 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -435.243333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.243333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.243333 (E_RNA) where: Base-Base interactions energy: -266.791 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.641 local terms energy: -167.810911 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -28.220 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -398.741834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.741834 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -124.005 Base-Backbone interact. energy: 0.535 local terms energy: -162.035553 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -21.342 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -351.681318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.681318 (E_RNA) where: Base-Base interactions energy: -209.278 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.294 local terms energy: -142.109467 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -13.864 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -233.994155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.994155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.994155 (E_RNA) where: Base-Base interactions energy: -119.375 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.894 local terms energy: -113.724522 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: 2.128 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -190.410924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.410924 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -52.548 Base-Backbone interact. energy: 0.894 local terms energy: -135.638160 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: 4.427 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -714.216305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.216305 (E_RNA) where: Base-Base interactions energy: -477.777 where: short stacking energy: -215.652 Base-Backbone interact. energy: -0.449 local terms energy: -235.990588 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -66.402 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -642.787618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.787618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787618 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -200.661 Base-Backbone interact. energy: -0.979 local terms energy: -221.384762 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -52.049 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -607.116766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116766 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -175.227 Base-Backbone interact. energy: -4.297 local terms energy: -198.355084 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -575.050854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050854 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -176.486 Base-Backbone interact. energy: -1.212 local terms energy: -207.611054 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -555.269995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269995 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.584 local terms energy: -205.130945 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.170 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -458.471023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.471023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471023 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.135 local terms energy: -182.443373 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -420.666661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.666661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.666661 (E_RNA) where: Base-Base interactions energy: -259.278 where: short stacking energy: -134.868 Base-Backbone interact. energy: -1.294 local terms energy: -160.095094 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -35.403 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: 45 Temperature: 1.250000 Total energy: -354.095583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095583 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.249 local terms energy: -149.445470 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -13.543 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: 45 Temperature: 1.300000 Total energy: -218.578142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578142 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.804 local terms energy: -126.463437 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -5.803 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -225.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.192053 (E_RNA) where: Base-Base interactions energy: -100.631 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.168 local terms energy: -124.392702 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -716.165235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.165235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.165235 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -216.993 Base-Backbone interact. energy: -0.496 local terms energy: -226.874188 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -62.160 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -630.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.111842 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -188.649 Base-Backbone interact. energy: -2.483 local terms energy: -225.698812 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -631.743140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.743140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.743140 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -189.949 Base-Backbone interact. energy: -1.070 local terms energy: -220.348500 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -556.548594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548594 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -146.430 Base-Backbone interact. energy: 0.161 local terms energy: -185.966775 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -33.836 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -577.799909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799909 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -174.083 Base-Backbone interact. energy: -1.273 local terms energy: -197.133855 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -488.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774420 (E_RNA) where: Base-Base interactions energy: -310.474 where: short stacking energy: -151.446 Base-Backbone interact. energy: -1.052 local terms energy: -177.249210 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -34.641 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -412.215936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.215936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.215936 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -123.030 Base-Backbone interact. energy: 1.345 local terms energy: -185.321526 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -330.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.013049 (E_RNA) where: Base-Base interactions energy: -167.681 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.569 local terms energy: -161.763330 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -305.324613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.324613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.324613 (E_RNA) where: Base-Base interactions energy: -169.472 where: short stacking energy: -103.826 Base-Backbone interact. energy: 3.270 local terms energy: -139.122671 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -15.518 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -190.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.226700 (E_RNA) where: Base-Base interactions energy: -71.325 where: short stacking energy: -51.659 Base-Backbone interact. energy: 1.686 local terms energy: -120.587195 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -711.476418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.476418 (E_RNA) where: Base-Base interactions energy: -474.885 where: short stacking energy: -205.083 Base-Backbone interact. energy: -2.707 local terms energy: -233.885008 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -53.664 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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -661.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.170106 (E_RNA) where: Base-Base interactions energy: -453.248 where: short stacking energy: -214.273 Base-Backbone interact. energy: -0.680 local terms energy: -207.242493 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -595.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643856 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -177.131 Base-Backbone interact. energy: -2.369 local terms energy: -204.870848 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.783 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229290 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.147 local terms energy: -203.507222 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -55.712 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -541.706391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706391 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -159.030 Base-Backbone interact. energy: 1.234 local terms energy: -185.153912 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -500.602975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.602975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602975 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -149.377 Base-Backbone interact. energy: 3.248 local terms energy: -178.112130 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -401.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.741502 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -124.428 Base-Backbone interact. energy: -2.090 local terms energy: -179.154866 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -28.247 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -321.550970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.550970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.550970 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -81.240 Base-Backbone interact. energy: 2.404 local terms energy: -149.856656 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -11.532 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: 47 Temperature: 1.300000 Total energy: -316.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773304 (E_RNA) where: Base-Base interactions energy: -174.657 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.423 local terms energy: -141.693220 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -183.771691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.771691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.771691 (E_RNA) where: Base-Base interactions energy: -63.239 where: short stacking energy: -45.579 Base-Backbone interact. energy: -1.370 local terms energy: -119.162288 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: 9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -705.198137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.198137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.198137 (E_RNA) where: Base-Base interactions energy: -472.840 where: short stacking energy: -222.275 Base-Backbone interact. energy: -1.026 local terms energy: -231.332452 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -31.060 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -665.947769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.947769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.947769 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -197.393 Base-Backbone interact. energy: -1.690 local terms energy: -211.923875 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -19.782 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.647225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647225 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.324 local terms energy: -197.288691 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -587.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350794 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -154.639 Base-Backbone interact. energy: -3.317 local terms energy: -208.111651 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -576.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887382 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -166.871 Base-Backbone interact. energy: -1.767 local terms energy: -192.150057 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -508.870467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.870467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870467 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.690 local terms energy: -184.105355 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -367.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.524931 (E_RNA) where: Base-Base interactions energy: -219.310 where: short stacking energy: -113.793 Base-Backbone interact. energy: 0.132 local terms energy: -148.347200 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -384.535248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.535248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.535248 (E_RNA) where: Base-Base interactions energy: -234.245 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.807 local terms energy: -149.484223 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -276.051265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.051265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.051265 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.868 local terms energy: -131.123359 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -4.644 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -201.708501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.708501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.708501 (E_RNA) where: Base-Base interactions energy: -79.844 where: short stacking energy: -50.065 Base-Backbone interact. energy: 4.864 local terms energy: -126.729002 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -717.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.368060 (E_RNA) where: Base-Base interactions energy: -494.372 where: short stacking energy: -222.784 Base-Backbone interact. energy: 0.167 local terms energy: -223.162244 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -651.221036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.221036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.221036 (E_RNA) where: Base-Base interactions energy: -447.722 where: short stacking energy: -197.939 Base-Backbone interact. energy: 0.662 local terms energy: -204.160555 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -597.198974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.198974 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -183.191 Base-Backbone interact. energy: 0.945 local terms energy: -210.557950 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -546.035345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.035345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.035345 (E_RNA) where: Base-Base interactions energy: -362.163 where: short stacking energy: -148.628 Base-Backbone interact. energy: -1.299 local terms energy: -182.573851 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -34.033 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -551.252463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252463 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -155.936 Base-Backbone interact. energy: 2.399 local terms energy: -180.089157 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -508.862716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862716 (E_RNA) where: Base-Base interactions energy: -330.570 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.098 local terms energy: -178.194875 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -378.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146750 (E_RNA) where: Base-Base interactions energy: -201.356 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.777 local terms energy: -176.013556 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -386.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965978 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -109.245 Base-Backbone interact. energy: 0.349 local terms energy: -144.403987 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -299.039268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.039268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.039268 (E_RNA) where: Base-Base interactions energy: -144.139 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.450 local terms energy: -154.450308 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -224.067884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.067884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.067884 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.670 local terms energy: -114.246393 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: 10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -712.557495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.557495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.557495 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -214.343 Base-Backbone interact. energy: -0.272 local terms energy: -220.332609 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -62.600 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -640.642927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642927 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -180.371 Base-Backbone interact. energy: -1.226 local terms energy: -211.486472 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -53.542 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -586.546425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546425 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -189.211 Base-Backbone interact. energy: 0.714 local terms energy: -198.365072 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -571.003283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003283 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -171.395 Base-Backbone interact. energy: -1.798 local terms energy: -203.358978 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -554.140809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140809 (E_RNA) where: Base-Base interactions energy: -355.818 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.187 local terms energy: -198.136054 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -33.954 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -470.969101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.969101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.969101 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.773 local terms energy: -172.235707 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -406.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.335840 (E_RNA) where: Base-Base interactions energy: -219.652 where: short stacking energy: -116.893 Base-Backbone interact. energy: -2.260 local terms energy: -184.424313 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -367.122766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.122766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122766 (E_RNA) where: Base-Base interactions energy: -204.898 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.217 local terms energy: -162.007148 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -320.239192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239192 (E_RNA) where: Base-Base interactions energy: -174.227 where: short stacking energy: -84.256 Base-Backbone interact. energy: -1.220 local terms energy: -144.791865 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -260.686411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.686411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.686411 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.169 local terms energy: -125.926414 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -9.733 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: 51 Temperature: 0.900000 Total energy: -729.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.006612 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.831 local terms energy: -229.656893 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -53.668 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -657.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.293894 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -192.650 Base-Backbone interact. energy: -2.233 local terms energy: -212.829708 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -61.680 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -597.067141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067141 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -194.462 Base-Backbone interact. energy: 0.479 local terms energy: -215.294845 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -29.980 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -591.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530718 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.688 local terms energy: -213.664571 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -53.503 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -549.655821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655821 (E_RNA) where: Base-Base interactions energy: -369.879 where: short stacking energy: -160.762 Base-Backbone interact. energy: 0.727 local terms energy: -180.504107 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -37.207 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -494.785185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785185 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.639 local terms energy: -187.697176 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -40.727 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -377.715072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715072 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -115.256 Base-Backbone interact. energy: -2.759 local terms energy: -144.170762 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -15.011 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -335.138637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138637 (E_RNA) where: Base-Base interactions energy: -182.962 where: short stacking energy: -87.983 Base-Backbone interact. energy: -1.529 local terms energy: -150.647992 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -329.186407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.186407 (E_RNA) where: Base-Base interactions energy: -195.139 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.639 local terms energy: -133.408680 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -15.861 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -207.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348168 (E_RNA) where: Base-Base interactions energy: -88.697 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.762 local terms energy: -117.889023 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -731.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.219021 (E_RNA) where: Base-Base interactions energy: -499.586 where: short stacking energy: -219.793 Base-Backbone interact. energy: -0.281 local terms energy: -231.352024 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -659.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.910218 (E_RNA) where: Base-Base interactions energy: -455.593 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.110 local terms energy: -204.207305 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -609.927598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.927598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.927598 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.948 local terms energy: -205.565104 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -55.903 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -588.884132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884132 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.197 local terms energy: -202.134619 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -514.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944768 (E_RNA) where: Base-Base interactions energy: -347.387 where: short stacking energy: -165.124 Base-Backbone interact. energy: 1.691 local terms energy: -169.248759 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -33.293 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -446.320065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.320065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320065 (E_RNA) where: Base-Base interactions energy: -264.321 where: short stacking energy: -121.521 Base-Backbone interact. energy: -0.394 local terms energy: -181.604958 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -413.791558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.791558 (E_RNA) where: Base-Base interactions energy: -249.785 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.641 local terms energy: -163.365721 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -318.043532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043532 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -71.394 Base-Backbone interact. energy: 0.284 local terms energy: -145.939273 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -276.481199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.481199 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -90.559 Base-Backbone interact. energy: 4.621 local terms energy: -135.955827 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -181.283592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.283592 (E_RNA) where: Base-Base interactions energy: -52.297 where: short stacking energy: -46.517 Base-Backbone interact. energy: 3.124 local terms energy: -132.110462 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 1.850 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -729.077943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.077943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.077943 (E_RNA) where: Base-Base interactions energy: -507.407 where: short stacking energy: -217.352 Base-Backbone interact. energy: -0.317 local terms energy: -221.353359 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -661.308750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.308750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.308750 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -175.135 Base-Backbone interact. energy: -1.911 local terms energy: -203.393394 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.161 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -596.954162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954162 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -174.322 Base-Backbone interact. energy: -1.839 local terms energy: -189.347308 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -592.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486181 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -186.435 Base-Backbone interact. energy: -0.323 local terms energy: -224.937479 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -56.325 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -514.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596728 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -148.270 Base-Backbone interact. energy: 0.506 local terms energy: -190.239131 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -455.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068334 (E_RNA) where: Base-Base interactions energy: -292.614 where: short stacking energy: -143.757 Base-Backbone interact. energy: 3.749 local terms energy: -166.203898 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -401.504477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504477 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.411 local terms energy: -167.777837 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -24.676 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -343.179005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.179005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.179005 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -111.397 Base-Backbone interact. energy: 1.661 local terms energy: -157.496433 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -23.512 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -240.220111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.220111 (E_RNA) where: Base-Base interactions energy: -113.346 where: short stacking energy: -63.609 Base-Backbone interact. energy: 6.342 local terms energy: -133.216206 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -195.661063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.661063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.661063 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -78.076 Base-Backbone interact. energy: 0.921 local terms energy: -107.061969 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -708.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.388536 (E_RNA) where: Base-Base interactions energy: -480.246 where: short stacking energy: -206.888 Base-Backbone interact. energy: -1.211 local terms energy: -226.931439 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -648.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.909311 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -178.472 Base-Backbone interact. energy: -3.164 local terms energy: -212.590821 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -46.216 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -603.435054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435054 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -182.874 Base-Backbone interact. energy: -0.667 local terms energy: -215.085893 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -596.238539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238539 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -177.683 Base-Backbone interact. energy: 1.943 local terms energy: -201.242991 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -502.662144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662144 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -158.735 Base-Backbone interact. energy: -2.508 local terms energy: -185.324045 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -420.684672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.684672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.684672 (E_RNA) where: Base-Base interactions energy: -280.414 where: short stacking energy: -127.645 Base-Backbone interact. energy: -1.526 local terms energy: -138.744226 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -406.653781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.653781 (E_RNA) where: Base-Base interactions energy: -238.217 where: short stacking energy: -106.622 Base-Backbone interact. energy: -1.043 local terms energy: -167.394205 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -323.246414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.246414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.246414 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -90.671 Base-Backbone interact. energy: -1.275 local terms energy: -155.141130 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -233.008541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.008541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.008541 (E_RNA) where: Base-Base interactions energy: -121.541 where: short stacking energy: -58.175 Base-Backbone interact. energy: 0.166 local terms energy: -111.633438 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -174.792152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.792152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.792152 (E_RNA) where: Base-Base interactions energy: -53.932 where: short stacking energy: -49.674 Base-Backbone interact. energy: 3.462 local terms energy: -124.321852 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: 5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -719.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.497849 (E_RNA) where: Base-Base interactions energy: -486.977 where: short stacking energy: -225.494 Base-Backbone interact. energy: -0.870 local terms energy: -231.651173 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -619.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.832555 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -186.763 Base-Backbone interact. energy: 0.187 local terms energy: -226.217245 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -613.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190943 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -171.601 Base-Backbone interact. energy: -1.405 local terms energy: -192.487123 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -32.751 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -560.589659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589659 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -164.908 Base-Backbone interact. energy: 0.037 local terms energy: -190.642814 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.704936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704936 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -153.366 Base-Backbone interact. energy: -1.914 local terms energy: -190.641228 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -33.988 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: 55 Temperature: 1.150000 Total energy: -476.196897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196897 (E_RNA) where: Base-Base interactions energy: -292.970 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.498 local terms energy: -182.729356 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -406.311848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.311848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311848 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -110.269 Base-Backbone interact. energy: -1.044 local terms energy: -168.469839 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -18.530 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -306.571046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.571046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.571046 (E_RNA) where: Base-Base interactions energy: -161.644 where: short stacking energy: -93.567 Base-Backbone interact. energy: -1.984 local terms energy: -142.942808 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -199.173762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.173762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.173762 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.950 local terms energy: -122.757692 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: 7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -192.301882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301882 (E_RNA) where: Base-Base interactions energy: -61.682 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.138 local terms energy: -130.481960 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: 5.742 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -728.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.988047 (E_RNA) where: Base-Base interactions energy: -489.604 where: short stacking energy: -218.332 Base-Backbone interact. energy: -2.144 local terms energy: -237.240079 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -667.865721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.865721 (E_RNA) where: Base-Base interactions energy: -453.007 where: short stacking energy: -209.857 Base-Backbone interact. energy: -0.098 local terms energy: -214.760780 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -607.582975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582975 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -195.610 Base-Backbone interact. energy: 0.100 local terms energy: -196.679999 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -54.518 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -590.356644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356644 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.781 local terms energy: -203.035407 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -485.878273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878273 (E_RNA) where: Base-Base interactions energy: -302.076 where: short stacking energy: -146.233 Base-Backbone interact. energy: 0.814 local terms energy: -184.616136 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -38.689 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -474.182687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.182687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.182687 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -131.123 Base-Backbone interact. energy: -1.449 local terms energy: -168.627650 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -428.439806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.439806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.439806 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -126.568 Base-Backbone interact. energy: 1.200 local terms energy: -163.434080 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -309.407905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.407905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.407905 (E_RNA) where: Base-Base interactions energy: -162.693 where: short stacking energy: -88.375 Base-Backbone interact. energy: 0.060 local terms energy: -146.774747 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -12.582 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -209.288584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288584 (E_RNA) where: Base-Base interactions energy: -74.642 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.856 local terms energy: -133.789843 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -225.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049069 (E_RNA) where: Base-Base interactions energy: -104.171 where: short stacking energy: -65.291 Base-Backbone interact. energy: 0.160 local terms energy: -121.037760 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -5.174 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: 57 Temperature: 0.900000 Total energy: -711.883618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.883618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.883618 (E_RNA) where: Base-Base interactions energy: -469.867 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.996 local terms energy: -241.020757 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.862 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -690.210369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.210369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.210369 (E_RNA) where: Base-Base interactions energy: -459.994 where: short stacking energy: -218.913 Base-Backbone interact. energy: -0.812 local terms energy: -229.404492 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -66.834 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -618.270606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.270606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.270606 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -186.300 Base-Backbone interact. energy: -1.305 local terms energy: -223.082784 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -583.315703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315703 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.789 local terms energy: -182.259241 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -496.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373265 (E_RNA) where: Base-Base interactions energy: -313.525 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.541 local terms energy: -182.307347 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -34.860 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -444.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.878060 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -127.057 Base-Backbone interact. energy: -1.922 local terms energy: -160.870569 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -17.472 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -409.659219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.659219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.659219 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -110.390 Base-Backbone interact. energy: 1.981 local terms energy: -159.661256 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -289.912019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912019 (E_RNA) where: Base-Base interactions energy: -159.668 where: short stacking energy: -106.054 Base-Backbone interact. energy: 0.308 local terms energy: -130.552210 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -10.680 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -195.790271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.790271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.790271 (E_RNA) where: Base-Base interactions energy: -76.616 where: short stacking energy: -55.584 Base-Backbone interact. energy: -1.467 local terms energy: -117.707488 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: 10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -248.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855042 (E_RNA) where: Base-Base interactions energy: -112.041 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.347 local terms energy: -136.467950 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: 6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -711.632883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632883 (E_RNA) where: Base-Base interactions energy: -485.562 where: short stacking energy: -207.500 Base-Backbone interact. energy: -0.970 local terms energy: -225.101038 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -692.260753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.260753 (E_RNA) where: Base-Base interactions energy: -473.387 where: short stacking energy: -212.019 Base-Backbone interact. energy: -1.262 local terms energy: -217.612216 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -24.535 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -612.096249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096249 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -182.184 Base-Backbone interact. energy: -0.257 local terms energy: -199.828543 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -620.523556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.523556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.523556 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -183.563 Base-Backbone interact. energy: -3.164 local terms energy: -198.905869 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -54.169 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -460.259095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.259095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259095 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -153.611 Base-Backbone interact. energy: -1.730 local terms energy: -190.483740 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -28.335 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -458.421004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.421004 (E_RNA) where: Base-Base interactions energy: -275.740 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.283 local terms energy: -182.397717 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -375.066586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.066586 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.650 local terms energy: -150.406375 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -15.523 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -311.088459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.088459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.088459 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -108.825 Base-Backbone interact. energy: 1.761 local terms energy: -134.048257 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -251.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.450154 (E_RNA) where: Base-Base interactions energy: -135.102 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.392 local terms energy: -115.956346 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -182.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.387850 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.822 local terms energy: -119.920316 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -713.694300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.694300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.694300 (E_RNA) where: Base-Base interactions energy: -484.106 where: short stacking energy: -217.708 Base-Backbone interact. energy: -0.389 local terms energy: -229.199706 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -57.710 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: 59 Temperature: 0.950000 Total energy: -682.546552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.546552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.546552 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -210.185 Base-Backbone interact. energy: -0.229 local terms energy: -220.911071 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -62.615 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -581.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519967 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -160.870 Base-Backbone interact. energy: 2.018 local terms energy: -207.318286 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.323883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323883 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -157.690 Base-Backbone interact. energy: -1.527 local terms energy: -196.687880 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -459.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.270495 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.675 local terms energy: -182.553262 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -36.590 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -474.549045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.549045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549045 (E_RNA) where: Base-Base interactions energy: -315.331 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.841 local terms energy: -160.059063 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -29.213 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -429.737602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.737602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.737602 (E_RNA) where: Base-Base interactions energy: -267.766 where: short stacking energy: -122.142 Base-Backbone interact. energy: 1.054 local terms energy: -163.024935 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -314.335486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335486 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.879 local terms energy: -133.351737 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -14.853 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -276.946049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946049 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -72.265 Base-Backbone interact. energy: 0.021 local terms energy: -140.841641 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -2.944 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -187.935114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.935114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.935114 (E_RNA) where: Base-Base interactions energy: -58.911 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.809 local terms energy: -128.215067 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: 7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -713.857063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.857063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.857063 (E_RNA) where: Base-Base interactions energy: -477.811 where: short stacking energy: -233.996 Base-Backbone interact. energy: -1.237 local terms energy: -234.809091 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -710.208061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.208061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.208061 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -205.125 Base-Backbone interact. energy: -0.932 local terms energy: -220.283402 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -60.714 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -595.821339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821339 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -185.176 Base-Backbone interact. energy: -1.163 local terms energy: -193.218572 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -42.933 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -571.137059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137059 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.701 local terms energy: -202.873397 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -484.184746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.184746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184746 (E_RNA) where: Base-Base interactions energy: -303.119 where: short stacking energy: -145.555 Base-Backbone interact. energy: -1.738 local terms energy: -179.328375 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -416.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.903418 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -131.133 Base-Backbone interact. energy: 0.136 local terms energy: -173.692767 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -426.575041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.575041 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.710 local terms energy: -148.680009 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -319.906403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.906403 (E_RNA) where: Base-Base interactions energy: -168.186 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.607 local terms energy: -151.113840 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -188.150281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.150281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.150281 (E_RNA) where: Base-Base interactions energy: -63.231 where: short stacking energy: -52.212 Base-Backbone interact. energy: 2.104 local terms energy: -127.023428 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -264.623080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.623080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623080 (E_RNA) where: Base-Base interactions energy: -133.082 where: short stacking energy: -66.820 Base-Backbone interact. energy: -1.265 local terms energy: -130.275885 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -5.230 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -699.010106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.010106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.010106 (E_RNA) where: Base-Base interactions energy: -473.827 where: short stacking energy: -226.703 Base-Backbone interact. energy: -1.142 local terms energy: -224.040970 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -69.191 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -716.833740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.833740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.833740 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -220.486 Base-Backbone interact. energy: -0.201 local terms energy: -230.459482 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -603.694584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694584 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -185.966 Base-Backbone interact. energy: 1.184 local terms energy: -208.563392 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -561.777367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.777367 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.575 local terms energy: -191.912973 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -514.339388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339388 (E_RNA) where: Base-Base interactions energy: -327.084 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.370 local terms energy: -186.885197 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -498.192690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.192690 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.194 local terms energy: -174.362972 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -421.795335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.795335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.795335 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -115.614 Base-Backbone interact. energy: -0.272 local terms energy: -165.217274 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -324.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962931 (E_RNA) where: Base-Base interactions energy: -166.032 where: short stacking energy: -102.065 Base-Backbone interact. energy: -1.516 local terms energy: -157.414072 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -22.873 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -197.978836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978836 (E_RNA) where: Base-Base interactions energy: -79.354 where: short stacking energy: -76.821 Base-Backbone interact. energy: 0.412 local terms energy: -119.036938 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -249.467661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.467661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.467661 (E_RNA) where: Base-Base interactions energy: -124.004 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.989 local terms energy: -124.474455 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -717.235276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.235276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.235276 (E_RNA) where: Base-Base interactions energy: -491.760 where: short stacking energy: -219.009 Base-Backbone interact. energy: 1.127 local terms energy: -226.602929 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -703.865786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.865786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.865786 (E_RNA) where: Base-Base interactions energy: -466.017 where: short stacking energy: -218.315 Base-Backbone interact. energy: -0.485 local terms energy: -237.363818 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -633.751093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.751093 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -178.220 Base-Backbone interact. energy: -1.102 local terms energy: -211.673682 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -57.612 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -596.886120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886120 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -164.920 Base-Backbone interact. energy: 0.093 local terms energy: -218.976030 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -50.805 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -501.724767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.724767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724767 (E_RNA) where: Base-Base interactions energy: -318.312 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.456 local terms energy: -182.956658 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.431849 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -156.213 Base-Backbone interact. energy: -1.375 local terms energy: -180.306936 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -38.721 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -400.569034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.569034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.569034 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -123.812 Base-Backbone interact. energy: -1.297 local terms energy: -147.251471 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -24.254 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -323.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.177822 (E_RNA) where: Base-Base interactions energy: -180.281 where: short stacking energy: -97.380 Base-Backbone interact. energy: -1.447 local terms energy: -141.450105 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -288.421416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.421416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.421416 (E_RNA) where: Base-Base interactions energy: -157.115 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.464 local terms energy: -130.842109 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -195.661331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.661331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.661331 (E_RNA) where: Base-Base interactions energy: -75.840 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.889 local terms energy: -118.932246 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -3.934 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: 63 Temperature: 0.900000 Total energy: -719.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.651402 (E_RNA) where: Base-Base interactions energy: -506.804 where: short stacking energy: -220.116 Base-Backbone interact. energy: -0.731 local terms energy: -212.116742 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -25.511 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -701.649964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.649964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.649964 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -223.032 Base-Backbone interact. energy: -0.048 local terms energy: -231.702876 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -69.739 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -623.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.617281 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -182.472 Base-Backbone interact. energy: -0.608 local terms energy: -215.850869 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -603.316411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316411 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -177.564 Base-Backbone interact. energy: -2.086 local terms energy: -197.189060 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -482.077846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.077846 (E_RNA) where: Base-Base interactions energy: -294.881 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.743 local terms energy: -186.453797 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -32.561 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -423.055146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.055146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.055146 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.339 local terms energy: -167.882460 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -32.104 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: 63 Temperature: 1.200000 Total energy: -495.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.417045 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -155.443 Base-Backbone interact. energy: -1.744 local terms energy: -175.143895 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -36.470 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -369.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.526968 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.588 local terms energy: -161.426478 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -290.594110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594110 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.257 local terms energy: -141.105479 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -195.059002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.059002 (E_RNA) where: Base-Base interactions energy: -79.684 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.422 local terms energy: -114.953244 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -726.873796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.873796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.873796 (E_RNA) where: Base-Base interactions energy: -502.354 where: short stacking energy: -211.266 Base-Backbone interact. energy: 1.161 local terms energy: -225.680848 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -60.112 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -690.414822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.414822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.414822 (E_RNA) where: Base-Base interactions energy: -472.893 where: short stacking energy: -224.019 Base-Backbone interact. energy: -0.900 local terms energy: -216.622343 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -23.054 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -612.733466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.733466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.733466 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -187.047 Base-Backbone interact. energy: -1.412 local terms energy: -203.383721 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446654 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -160.987 Base-Backbone interact. energy: -1.279 local terms energy: -185.579665 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -504.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971733 (E_RNA) where: Base-Base interactions energy: -312.999 where: short stacking energy: -143.079 Base-Backbone interact. energy: -1.651 local terms energy: -190.321676 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -462.116795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.116795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.116795 (E_RNA) where: Base-Base interactions energy: -284.738 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.646 local terms energy: -176.732654 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -487.537804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537804 (E_RNA) where: Base-Base interactions energy: -312.640 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.602 local terms energy: -174.295881 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -31.683 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -363.619100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.619100 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.902 local terms energy: -142.333850 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -331.088024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.088024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.088024 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -92.425 Base-Backbone interact. energy: -1.395 local terms energy: -146.171826 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -18.540 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -194.966022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.966022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966022 (E_RNA) where: Base-Base interactions energy: -59.092 where: short stacking energy: -55.942 Base-Backbone interact. energy: 0.857 local terms energy: -136.731540 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: 1.713 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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -710.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.513276 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -214.420 Base-Backbone interact. energy: -0.806 local terms energy: -225.368558 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -63.380 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -684.303002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.303002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.303002 (E_RNA) where: Base-Base interactions energy: -460.063 where: short stacking energy: -218.700 Base-Backbone interact. energy: -1.492 local terms energy: -222.747626 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.529755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529755 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -174.539 Base-Backbone interact. energy: -1.522 local terms energy: -203.656144 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -591.017783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017783 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -156.040 Base-Backbone interact. energy: 0.290 local terms energy: -181.683966 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.417 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: 65 Temperature: 1.100000 Total energy: -507.004833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.004833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.004833 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.876 local terms energy: -177.671615 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -496.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.270974 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -157.857 Base-Backbone interact. energy: 1.435 local terms energy: -186.252042 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -443.024638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024638 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -126.521 Base-Backbone interact. energy: -1.441 local terms energy: -169.355318 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -30.646 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -346.629152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.629152 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -101.943 Base-Backbone interact. energy: 0.652 local terms energy: -138.090837 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -343.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144540 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.295 local terms energy: -140.910872 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -216.434198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.434198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.434198 (E_RNA) where: Base-Base interactions energy: -102.386 where: short stacking energy: -64.081 Base-Backbone interact. energy: -2.031 local terms energy: -112.017217 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -725.645271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.645271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.645271 (E_RNA) where: Base-Base interactions energy: -502.138 where: short stacking energy: -218.378 Base-Backbone interact. energy: 0.795 local terms energy: -224.301404 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -686.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751907 (E_RNA) where: Base-Base interactions energy: -452.899 where: short stacking energy: -220.775 Base-Backbone interact. energy: -0.084 local terms energy: -233.768644 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -63.516 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: 66 Temperature: 1.000000 Total energy: -579.789288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789288 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -184.553 Base-Backbone interact. energy: -2.001 local terms energy: -183.381024 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.299899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299899 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.231 local terms energy: -192.303888 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -485.686864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686864 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.387 local terms energy: -190.429722 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -492.741919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741919 (E_RNA) where: Base-Base interactions energy: -321.388 where: short stacking energy: -162.843 Base-Backbone interact. energy: -1.236 local terms energy: -170.117171 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -17.414 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -390.149379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149379 (E_RNA) where: Base-Base interactions energy: -224.369 where: short stacking energy: -111.433 Base-Backbone interact. energy: -1.551 local terms energy: -164.229485 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -21.734 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -335.577874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.577874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.577874 (E_RNA) where: Base-Base interactions energy: -199.477 where: short stacking energy: -88.603 Base-Backbone interact. energy: -0.118 local terms energy: -135.982654 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -351.274708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.274708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274708 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -100.979 Base-Backbone interact. energy: -1.128 local terms energy: -145.064881 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -199.296761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296761 (E_RNA) where: Base-Base interactions energy: -107.767 where: short stacking energy: -74.700 Base-Backbone interact. energy: 4.355 local terms energy: -95.884447 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: 6.872 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -722.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.170988 (E_RNA) where: Base-Base interactions energy: -484.263 where: short stacking energy: -232.787 Base-Backbone interact. energy: -2.378 local terms energy: -235.529824 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -35.585 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -683.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.719052 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.550 local terms energy: -237.311564 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -614.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212213 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -169.101 Base-Backbone interact. energy: -1.942 local terms energy: -205.749690 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -43.205 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -620.946219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.946219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.946219 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -187.708 Base-Backbone interact. energy: 1.302 local terms energy: -206.458374 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -55.043 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -479.793427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793427 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -135.443 Base-Backbone interact. energy: 1.399 local terms energy: -165.323488 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.743272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743272 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -142.477 Base-Backbone interact. energy: -1.469 local terms energy: -185.693494 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -24.808 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -400.600839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.600839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.600839 (E_RNA) where: Base-Base interactions energy: -256.944 where: short stacking energy: -112.307 Base-Backbone interact. energy: 2.342 local terms energy: -145.998247 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -370.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277418 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -103.512 Base-Backbone interact. energy: -1.805 local terms energy: -140.513342 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -18.266 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -335.528207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.528207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528207 (E_RNA) where: Base-Base interactions energy: -188.359 where: short stacking energy: -88.093 Base-Backbone interact. energy: 1.561 local terms energy: -148.729712 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -205.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.223333 (E_RNA) where: Base-Base interactions energy: -91.641 where: short stacking energy: -48.186 Base-Backbone interact. energy: -2.530 local terms energy: -111.052720 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: 9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -712.021167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.021167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.021167 (E_RNA) where: Base-Base interactions energy: -488.999 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.539 local terms energy: -222.483777 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -32.087 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -681.646335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.646335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.646335 (E_RNA) where: Base-Base interactions energy: -454.374 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.961 local terms energy: -226.311536 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -71.650 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -654.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.762566 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -204.824 Base-Backbone interact. energy: -1.066 local terms energy: -212.641640 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -615.075168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075168 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -159.779 Base-Backbone interact. energy: 0.260 local terms energy: -203.574275 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -535.502454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502454 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -157.209 Base-Backbone interact. energy: -1.094 local terms energy: -189.346607 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -461.695563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.695563 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -116.871 Base-Backbone interact. energy: -2.392 local terms energy: -165.143219 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -23.153 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -400.792426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.792426 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.744 local terms energy: -150.688206 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -28.809 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -377.360258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.360258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.360258 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -113.143 Base-Backbone interact. energy: 0.886 local terms energy: -143.223137 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -352.488844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.488844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.488844 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -114.878 Base-Backbone interact. energy: -1.181 local terms energy: -145.016995 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -202.484436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.484436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.484436 (E_RNA) where: Base-Base interactions energy: -81.540 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.693 local terms energy: -120.250993 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -716.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.022241 (E_RNA) where: Base-Base interactions energy: -480.930 where: short stacking energy: -215.476 Base-Backbone interact. energy: -1.151 local terms energy: -233.940774 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -57.972 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -689.261519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.261519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.261519 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -209.104 Base-Backbone interact. energy: 0.023 local terms energy: -237.571921 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -26.622 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -651.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.847851 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -194.693 Base-Backbone interact. energy: 0.268 local terms energy: -202.578430 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -49.363 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -615.296528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.296528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296528 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -177.765 Base-Backbone interact. energy: 0.878 local terms energy: -191.279642 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -526.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.805204 (E_RNA) where: Base-Base interactions energy: -346.220 where: short stacking energy: -137.429 Base-Backbone interact. energy: -1.689 local terms energy: -178.896061 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -460.955224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.955224 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.169 local terms energy: -170.523736 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -398.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.651717 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.590 local terms energy: -169.301244 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -347.365781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365781 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -107.551 Base-Backbone interact. energy: 0.638 local terms energy: -138.784542 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -317.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.991772 (E_RNA) where: Base-Base interactions energy: -184.069 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.986 local terms energy: -132.935880 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -200.536570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.536570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.536570 (E_RNA) where: Base-Base interactions energy: -66.371 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.753 local terms energy: -133.412117 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -5.851 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -711.447323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.447323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.447323 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -213.578 Base-Backbone interact. energy: -1.202 local terms energy: -220.008242 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -689.007558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.007558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.007558 (E_RNA) where: Base-Base interactions energy: -463.299 where: short stacking energy: -224.806 Base-Backbone interact. energy: -0.525 local terms energy: -225.183447 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -71.974 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -677.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.560304 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -197.362 Base-Backbone interact. energy: -1.062 local terms energy: -226.855826 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -57.700 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -619.936485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936485 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -166.185 Base-Backbone interact. energy: 0.537 local terms energy: -200.613799 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -551.106226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106226 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.258 local terms energy: -193.100561 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -481.150713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.150713 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -153.343 Base-Backbone interact. energy: -2.242 local terms energy: -176.467682 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.908 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: 70 Temperature: 1.200000 Total energy: -365.539888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539888 (E_RNA) where: Base-Base interactions energy: -212.600 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.959 local terms energy: -151.980832 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -23.237 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -369.819183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.819183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.819183 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -104.415 Base-Backbone interact. energy: -1.036 local terms energy: -160.859550 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -23.661 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -356.735963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.735963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.735963 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -95.006 Base-Backbone interact. energy: -0.927 local terms energy: -132.653292 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -19.072 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -197.589021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.589021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.589021 (E_RNA) where: Base-Base interactions energy: -85.836 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.364 local terms energy: -111.389657 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: 5.804 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: 71 Temperature: 0.900000 Total energy: -718.454934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.454934 (E_RNA) where: Base-Base interactions energy: -487.731 where: short stacking energy: -212.879 Base-Backbone interact. energy: -0.432 local terms energy: -230.292292 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -59.273 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -685.912461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.912461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.912461 (E_RNA) where: Base-Base interactions energy: -449.243 where: short stacking energy: -221.225 Base-Backbone interact. energy: -0.043 local terms energy: -236.625840 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -661.592052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.592052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.592052 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -200.662 Base-Backbone interact. energy: 2.044 local terms energy: -222.733495 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -621.031580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.031580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.031580 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -186.183 Base-Backbone interact. energy: -2.114 local terms energy: -191.762173 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -557.226719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226719 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -141.834 Base-Backbone interact. energy: -1.550 local terms energy: -207.829575 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -463.169051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.169051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.169051 (E_RNA) where: Base-Base interactions energy: -289.680 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.610 local terms energy: -172.878537 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -379.493959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.493959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.493959 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -106.718 Base-Backbone interact. energy: -1.310 local terms energy: -152.390941 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -325.478335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.478335 (E_RNA) where: Base-Base interactions energy: -173.023 where: short stacking energy: -87.864 Base-Backbone interact. energy: -1.446 local terms energy: -151.008732 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -380.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098691 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.871 local terms energy: -161.475372 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -23.177 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -204.637100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637100 (E_RNA) where: Base-Base interactions energy: -87.666 where: short stacking energy: -82.843 Base-Backbone interact. energy: -0.218 local terms energy: -116.752942 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -710.876047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.876047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.876047 (E_RNA) where: Base-Base interactions energy: -471.134 where: short stacking energy: -223.897 Base-Backbone interact. energy: -0.499 local terms energy: -239.242397 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -72.226 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -702.234425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.234425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.234425 (E_RNA) where: Base-Base interactions energy: -479.599 where: short stacking energy: -199.341 Base-Backbone interact. energy: -0.657 local terms energy: -221.979147 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -632.323295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.323295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.323295 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.920 local terms energy: -195.094754 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -587.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273694 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.784 local terms energy: -183.418643 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -42.983 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -542.436906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.436906 (E_RNA) where: Base-Base interactions energy: -344.858 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.514 local terms energy: -197.064532 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -474.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.316104 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.648 local terms energy: -162.315559 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -13.511 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -420.913221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.913221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.913221 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -137.623 Base-Backbone interact. energy: -1.374 local terms energy: -179.337725 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.911 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -349.547335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.547335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.547335 (E_RNA) where: Base-Base interactions energy: -207.908 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.618 local terms energy: -141.021659 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -10.328 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -292.011898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.011898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.011898 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -90.878 Base-Backbone interact. energy: 0.138 local terms energy: -141.044919 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -212.753739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.753739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.753739 (E_RNA) where: Base-Base interactions energy: -66.364 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.493 local terms energy: -145.896816 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -8.027 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -718.553043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.553043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.553043 (E_RNA) where: Base-Base interactions energy: -493.792 where: short stacking energy: -240.345 Base-Backbone interact. energy: -0.746 local terms energy: -224.015707 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -692.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.799170 (E_RNA) where: Base-Base interactions energy: -472.272 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.504 local terms energy: -220.022659 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -59.804 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -654.996382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.996382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.996382 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -201.248 Base-Backbone interact. energy: -1.401 local terms energy: -222.958459 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -29.880 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -593.857212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857212 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -164.808 Base-Backbone interact. energy: 0.363 local terms energy: -195.210290 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -22.457 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -590.971615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971615 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -163.060 Base-Backbone interact. energy: 0.206 local terms energy: -193.356166 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -42.692 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -473.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.655573 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -134.393 Base-Backbone interact. energy: -1.175 local terms energy: -170.176481 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -31.309 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -405.739703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.739703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739703 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -121.676 Base-Backbone interact. energy: -0.620 local terms energy: -155.255602 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -360.301731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301731 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.863 local terms energy: -125.072344 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -272.474068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.474068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.474068 (E_RNA) where: Base-Base interactions energy: -138.734 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.929 local terms energy: -132.811359 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -207.400692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.400692 (E_RNA) where: Base-Base interactions energy: -85.728 where: short stacking energy: -57.650 Base-Backbone interact. energy: 0.364 local terms energy: -122.036531 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: 8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -722.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.742152 (E_RNA) where: Base-Base interactions energy: -486.453 where: short stacking energy: -213.994 Base-Backbone interact. energy: -0.929 local terms energy: -235.360151 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -700.254048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.254048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.254048 (E_RNA) where: Base-Base interactions energy: -472.959 where: short stacking energy: -230.224 Base-Backbone interact. energy: -0.559 local terms energy: -226.735472 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -641.880857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.880857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.880857 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -166.725 Base-Backbone interact. energy: -2.416 local terms energy: -196.511406 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -627.612333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.612333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.612333 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -177.173 Base-Backbone interact. energy: -0.950 local terms energy: -210.745861 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -56.504 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -613.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588478 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -189.004 Base-Backbone interact. energy: -1.466 local terms energy: -194.857069 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.352 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -466.581142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.581142 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -136.677 Base-Backbone interact. energy: 1.345 local terms energy: -180.771283 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -26.908 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: 74 Temperature: 1.200000 Total energy: -422.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896167 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -135.647 Base-Backbone interact. energy: -1.040 local terms energy: -164.746054 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -25.906 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -369.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.642380 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.239 local terms energy: -144.155817 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -301.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190526 (E_RNA) where: Base-Base interactions energy: -164.373 where: short stacking energy: -90.306 Base-Backbone interact. energy: 0.827 local terms energy: -137.644110 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -206.977583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.977583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.977583 (E_RNA) where: Base-Base interactions energy: -76.758 where: short stacking energy: -68.677 Base-Backbone interact. energy: -1.471 local terms energy: -128.748334 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -730.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.359332 (E_RNA) where: Base-Base interactions energy: -492.264 where: short stacking energy: -225.747 Base-Backbone interact. energy: -0.589 local terms energy: -237.506698 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -66.340 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -693.982270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.982270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.982270 (E_RNA) where: Base-Base interactions energy: -444.303 where: short stacking energy: -209.912 Base-Backbone interact. energy: -1.522 local terms energy: -248.157221 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -30.685 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -621.831847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.831847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.831847 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.769 local terms energy: -188.103074 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.737 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: 75 Temperature: 1.050000 Total energy: -635.852632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.852632 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.977 local terms energy: -195.153010 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -31.713 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -593.687726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687726 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -169.245 Base-Backbone interact. energy: 1.555 local terms energy: -192.681789 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -485.775693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775693 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -149.663 Base-Backbone interact. energy: -2.043 local terms energy: -171.688880 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -384.314957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.314957 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.586 local terms energy: -164.049125 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -300.554984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.554984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.554984 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.358 local terms energy: -134.099541 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -314.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.099841 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -85.931 Base-Backbone interact. energy: -1.218 local terms energy: -130.723297 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -5.249 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.035917 (E_RNA) where: Base-Base interactions energy: -93.263 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.609 local terms energy: -117.163268 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -731.607339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.607339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.607339 (E_RNA) where: Base-Base interactions energy: -500.736 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.195 local terms energy: -230.675946 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -62.752 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -687.493591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.493591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.493591 (E_RNA) where: Base-Base interactions energy: -459.776 where: short stacking energy: -209.522 Base-Backbone interact. energy: -1.247 local terms energy: -226.470509 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -676.901109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.901109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.901109 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -186.425 Base-Backbone interact. energy: -1.724 local terms energy: -218.881305 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -52.181 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -592.367448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367448 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.461 local terms energy: -212.931599 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -49.187 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -598.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267419 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -175.240 Base-Backbone interact. energy: -1.106 local terms energy: -198.915480 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -44.139 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -487.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543919 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.786 local terms energy: -170.332169 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -345.987031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.987031 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -98.378 Base-Backbone interact. energy: -1.045 local terms energy: -155.878503 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -15.821 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -363.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094092 (E_RNA) where: Base-Base interactions energy: -208.011 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.449 local terms energy: -154.633481 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -326.518877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.518877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518877 (E_RNA) where: Base-Base interactions energy: -182.351 where: short stacking energy: -93.016 Base-Backbone interact. energy: 2.282 local terms energy: -146.449812 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -12.540 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -211.345474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.345474 (E_RNA) where: Base-Base interactions energy: -99.021 where: short stacking energy: -63.756 Base-Backbone interact. energy: 0.174 local terms energy: -112.498219 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -6.360 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -734.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.945120 (E_RNA) where: Base-Base interactions energy: -495.083 where: short stacking energy: -217.400 Base-Backbone interact. energy: -0.868 local terms energy: -238.994494 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -702.382116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.382116 (E_RNA) where: Base-Base interactions energy: -463.756 where: short stacking energy: -226.089 Base-Backbone interact. energy: -1.553 local terms energy: -237.073084 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -71.645 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -666.743070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.743070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.743070 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -175.903 Base-Backbone interact. energy: -1.031 local terms energy: -211.473248 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -49.346 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -623.521082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.521082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.521082 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.057 local terms energy: -208.698459 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -34.642 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -627.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.593927 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -187.888 Base-Backbone interact. energy: -1.102 local terms energy: -188.581114 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -490.474293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474293 (E_RNA) where: Base-Base interactions energy: -315.066 where: short stacking energy: -147.994 Base-Backbone interact. energy: -2.855 local terms energy: -172.553599 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -339.049640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.049640 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -99.070 Base-Backbone interact. energy: -2.115 local terms energy: -155.409064 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -341.805715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.805715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.805715 (E_RNA) where: Base-Base interactions energy: -188.591 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.113 local terms energy: -153.102430 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -327.760421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.760421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.760421 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -90.957 Base-Backbone interact. energy: -1.224 local terms energy: -138.627756 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -208.665238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.665238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.665238 (E_RNA) where: Base-Base interactions energy: -88.439 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.268 local terms energy: -119.958021 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -719.940345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.940345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.940345 (E_RNA) where: Base-Base interactions energy: -477.648 where: short stacking energy: -219.666 Base-Backbone interact. energy: -1.689 local terms energy: -240.603339 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -678.353997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.353997 (E_RNA) where: Base-Base interactions energy: -467.263 where: short stacking energy: -195.357 Base-Backbone interact. energy: -0.256 local terms energy: -210.834967 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -669.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.384285 (E_RNA) where: Base-Base interactions energy: -461.475 where: short stacking energy: -181.865 Base-Backbone interact. energy: -1.288 local terms energy: -206.621652 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -51.227 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -633.023907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.023907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.023907 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.398 local terms energy: -205.282865 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -50.412 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -617.373131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.373131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.373131 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -172.794 Base-Backbone interact. energy: -2.011 local terms energy: -176.192939 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -474.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.188026 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -139.831 Base-Backbone interact. energy: -2.241 local terms energy: -190.937229 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -403.433198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.433198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433198 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -124.849 Base-Backbone interact. energy: -2.296 local terms energy: -170.874773 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -326.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.051783 (E_RNA) where: Base-Base interactions energy: -176.898 where: short stacking energy: -104.905 Base-Backbone interact. energy: 0.381 local terms energy: -149.534616 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -203.845439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.845439 (E_RNA) where: Base-Base interactions energy: -85.060 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.598 local terms energy: -118.187772 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -234.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432353 (E_RNA) where: Base-Base interactions energy: -114.600 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.613 local terms energy: -119.218591 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -727.120384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.120384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.120384 (E_RNA) where: Base-Base interactions energy: -490.363 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.477 local terms energy: -236.280309 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -28.493 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -702.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.928811 (E_RNA) where: Base-Base interactions energy: -484.065 where: short stacking energy: -212.311 Base-Backbone interact. energy: -2.337 local terms energy: -216.526244 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -52.741 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -673.362971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.362971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.362971 (E_RNA) where: Base-Base interactions energy: -466.676 where: short stacking energy: -201.893 Base-Backbone interact. energy: -1.141 local terms energy: -205.546356 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -54.169 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -625.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.032187 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.068 local terms energy: -210.708714 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -593.150363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150363 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -177.829 Base-Backbone interact. energy: -1.878 local terms energy: -183.118163 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -465.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.896414 (E_RNA) where: Base-Base interactions energy: -279.286 where: short stacking energy: -140.897 Base-Backbone interact. energy: 0.286 local terms energy: -186.897074 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -30.714 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -413.184176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.184176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.184176 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.947 local terms energy: -160.428819 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -24.926 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -311.208717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.208717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.208717 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.936 local terms energy: -142.014139 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -10.320 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -205.766116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.766116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.766116 (E_RNA) where: Base-Base interactions energy: -66.731 where: short stacking energy: -55.299 Base-Backbone interact. energy: 0.290 local terms energy: -139.325775 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -0.833 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: 79 Temperature: 1.350000 Total energy: -191.275538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.275538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.275538 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.515 local terms energy: -105.387552 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: 8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -711.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.451162 (E_RNA) where: Base-Base interactions energy: -481.760 where: short stacking energy: -218.643 Base-Backbone interact. energy: -0.292 local terms energy: -229.399047 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -61.236 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: 80 Temperature: 0.950000 Total energy: -703.981204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.981204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.981204 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -223.133 Base-Backbone interact. energy: 0.281 local terms energy: -238.935991 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -661.123650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.123650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.123650 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -189.805 Base-Backbone interact. energy: -1.614 local terms energy: -212.557572 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -31.455 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -626.605320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.605320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.605320 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.735 local terms energy: -195.854751 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -44.664 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -603.796180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796180 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -160.150 Base-Backbone interact. energy: -1.233 local terms energy: -212.608044 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -456.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.356376 (E_RNA) where: Base-Base interactions energy: -294.167 where: short stacking energy: -148.760 Base-Backbone interact. energy: -1.771 local terms energy: -160.418733 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -411.069471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.069471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.069471 (E_RNA) where: Base-Base interactions energy: -234.447 where: short stacking energy: -127.017 Base-Backbone interact. energy: -3.259 local terms energy: -173.363831 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -354.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.845167 (E_RNA) where: Base-Base interactions energy: -213.410 where: short stacking energy: -115.112 Base-Backbone interact. energy: -1.333 local terms energy: -140.101820 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -213.109048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.109048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109048 (E_RNA) where: Base-Base interactions energy: -78.541 where: short stacking energy: -74.903 Base-Backbone interact. energy: 1.678 local terms energy: -136.246068 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -197.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.632679 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -50.237 Base-Backbone interact. energy: -0.432 local terms energy: -136.056022 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -728.898254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.898254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.898254 (E_RNA) where: Base-Base interactions energy: -496.018 where: short stacking energy: -214.182 Base-Backbone interact. energy: 1.213 local terms energy: -234.093528 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -60.596 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -676.278756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.278756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.278756 (E_RNA) where: Base-Base interactions energy: -449.241 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.198 local terms energy: -226.839949 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -52.265 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -688.769126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.769126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.769126 (E_RNA) where: Base-Base interactions energy: -459.089 where: short stacking energy: -215.239 Base-Backbone interact. energy: -1.558 local terms energy: -228.122658 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -64.527 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -647.171347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.171347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.171347 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.106 local terms energy: -208.214961 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -57.408 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: 81 Temperature: 1.100000 Total energy: -582.696443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696443 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -160.811 Base-Backbone interact. energy: -1.028 local terms energy: -196.937376 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -39.361 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -449.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.451894 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -116.634 Base-Backbone interact. energy: 2.120 local terms energy: -162.134457 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -21.617 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -378.625493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.625493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.625493 (E_RNA) where: Base-Base interactions energy: -214.618 where: short stacking energy: -112.782 Base-Backbone interact. energy: -0.488 local terms energy: -163.520213 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -331.697021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.697021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.697021 (E_RNA) where: Base-Base interactions energy: -177.043 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.855 local terms energy: -153.798973 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -14.286 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -215.641040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641040 (E_RNA) where: Base-Base interactions energy: -93.021 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.392 local terms energy: -122.228576 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -178.408100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.408100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.408100 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.125 local terms energy: -116.310695 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: 4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -692.934075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.934075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.934075 (E_RNA) where: Base-Base interactions energy: -473.853 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.808 local terms energy: -218.272742 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -56.533 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -709.864444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864444 (E_RNA) where: Base-Base interactions energy: -476.228 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.672 local terms energy: -232.964768 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -695.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.164104 (E_RNA) where: Base-Base interactions energy: -473.391 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.157 local terms energy: -221.616939 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -23.787 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -644.371252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.371252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.371252 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -209.067 Base-Backbone interact. energy: 1.478 local terms energy: -208.502325 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -27.117 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -480.608708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608708 (E_RNA) where: Base-Base interactions energy: -314.873 where: short stacking energy: -144.340 Base-Backbone interact. energy: -3.438 local terms energy: -162.298481 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -541.391276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391276 (E_RNA) where: Base-Base interactions energy: -353.142 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.462 local terms energy: -187.787371 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -418.639488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.639488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.639488 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -119.089 Base-Backbone interact. energy: 3.072 local terms energy: -156.721710 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -323.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.163820 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -97.315 Base-Backbone interact. energy: -2.142 local terms energy: -127.396371 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -9.901 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -236.209578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.209578 (E_RNA) where: Base-Base interactions energy: -98.691 where: short stacking energy: -61.541 Base-Backbone interact. energy: 0.172 local terms energy: -137.690367 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: 0.681 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -188.402236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.402236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.402236 (E_RNA) where: Base-Base interactions energy: -79.904 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.365 local terms energy: -108.132884 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -701.445046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.445046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.445046 (E_RNA) where: Base-Base interactions energy: -482.233 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.017 local terms energy: -219.195787 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -711.352268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.352268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.352268 (E_RNA) where: Base-Base interactions energy: -484.058 where: short stacking energy: -219.497 Base-Backbone interact. energy: -0.872 local terms energy: -226.421489 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -691.364187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.364187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.364187 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -219.429 Base-Backbone interact. energy: -0.867 local terms energy: -234.309384 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -65.281 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -639.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444387 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -194.545 Base-Backbone interact. energy: -0.458 local terms energy: -203.622773 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -54.718 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -507.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682197 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -145.277 Base-Backbone interact. energy: -3.162 local terms energy: -181.210869 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.795620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795620 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -168.940 Base-Backbone interact. energy: 1.012 local terms energy: -175.178683 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -462.071840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.071840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.071840 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -137.772 Base-Backbone interact. energy: -1.631 local terms energy: -176.369866 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -34.654 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -307.002364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.002364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002364 (E_RNA) where: Base-Base interactions energy: -176.830 where: short stacking energy: -94.270 Base-Backbone interact. energy: -0.414 local terms energy: -129.758857 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -253.095509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.095509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.095509 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -69.914 Base-Backbone interact. energy: 1.092 local terms energy: -140.749390 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -15.528 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -191.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067941 (E_RNA) where: Base-Base interactions energy: -71.747 where: short stacking energy: -66.148 Base-Backbone interact. energy: 0.345 local terms energy: -119.665928 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -722.302141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.302141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.302141 (E_RNA) where: Base-Base interactions energy: -493.378 where: short stacking energy: -211.695 Base-Backbone interact. energy: -0.908 local terms energy: -228.015992 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -683.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.487582 (E_RNA) where: Base-Base interactions energy: -475.287 where: short stacking energy: -193.861 Base-Backbone interact. energy: 0.277 local terms energy: -208.477383 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -697.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.164821 (E_RNA) where: Base-Base interactions energy: -461.728 where: short stacking energy: -215.610 Base-Backbone interact. energy: -0.255 local terms energy: -235.181890 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -631.117626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.117626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.117626 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.242 local terms energy: -214.449834 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.458702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458702 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.595 local terms energy: -193.090109 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -44.283 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -444.646795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.646795 (E_RNA) where: Base-Base interactions energy: -275.570 where: short stacking energy: -125.755 Base-Backbone interact. energy: -2.031 local terms energy: -167.046322 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -450.940014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.940014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.940014 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -138.983 Base-Backbone interact. energy: 0.588 local terms energy: -166.612631 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -29.107 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: 84 Temperature: 1.250000 Total energy: -327.805284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.805284 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -110.890 Base-Backbone interact. energy: 0.316 local terms energy: -145.764375 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -15.989 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -246.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.401704 (E_RNA) where: Base-Base interactions energy: -123.246 where: short stacking energy: -87.809 Base-Backbone interact. energy: -1.160 local terms energy: -121.995568 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -190.771235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.771235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.771235 (E_RNA) where: Base-Base interactions energy: -75.019 where: short stacking energy: -57.004 Base-Backbone interact. energy: 0.082 local terms energy: -115.834930 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -2.274 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: 85 Temperature: 0.900000 Total energy: -723.942721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.942721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.942721 (E_RNA) where: Base-Base interactions energy: -483.209 where: short stacking energy: -203.355 Base-Backbone interact. energy: -2.208 local terms energy: -238.526085 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -32.476 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -672.660659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.660659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.660659 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -208.000 Base-Backbone interact. energy: 1.359 local terms energy: -218.279679 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -662.833166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.833166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.833166 (E_RNA) where: Base-Base interactions energy: -450.089 where: short stacking energy: -206.224 Base-Backbone interact. energy: -0.743 local terms energy: -212.001882 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -60.167 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -642.977909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.977909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977909 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -201.964 Base-Backbone interact. energy: 0.250 local terms energy: -204.498226 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.684039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684039 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.013 local terms energy: -188.279482 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -42.198 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -462.415267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.415267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415267 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.558 local terms energy: -168.271936 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -460.587121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587121 (E_RNA) where: Base-Base interactions energy: -279.679 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.993 local terms energy: -179.915311 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -28.470 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -320.998621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.998621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998621 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -86.149 Base-Backbone interact. energy: 1.099 local terms energy: -153.193917 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -13.932 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -214.318659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.318659 (E_RNA) where: Base-Base interactions energy: -101.386 where: short stacking energy: -81.365 Base-Backbone interact. energy: -1.149 local terms energy: -111.782937 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -197.765022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.765022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.765022 (E_RNA) where: Base-Base interactions energy: -67.617 where: short stacking energy: -45.637 Base-Backbone interact. energy: -1.128 local terms energy: -129.020124 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -4.413 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -682.187286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.187286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.187286 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -196.445 Base-Backbone interact. energy: -1.174 local terms energy: -224.960177 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -687.410877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.410877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.410877 (E_RNA) where: Base-Base interactions energy: -474.849 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.279 local terms energy: -212.282712 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -55.653 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -645.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.546069 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -196.908 Base-Backbone interact. energy: -0.380 local terms energy: -215.917415 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -67.133 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -626.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.404787 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -173.255 Base-Backbone interact. energy: 0.900 local terms energy: -198.702086 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150828 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -160.901 Base-Backbone interact. energy: 1.249 local terms energy: -182.946658 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -34.509 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -450.457387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457387 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.852 local terms energy: -181.539827 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -35.894 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -441.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903926 (E_RNA) where: Base-Base interactions energy: -280.496 where: short stacking energy: -109.929 Base-Backbone interact. energy: -1.857 local terms energy: -159.551108 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -283.037867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037867 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -74.758 Base-Backbone interact. energy: -1.198 local terms energy: -139.327075 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -198.839843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.839843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.839843 (E_RNA) where: Base-Base interactions energy: -91.042 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.776 local terms energy: -107.022023 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -207.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.648818 (E_RNA) where: Base-Base interactions energy: -95.361 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.741 local terms energy: -111.547013 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -669.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.340989 (E_RNA) where: Base-Base interactions energy: -453.750 where: short stacking energy: -207.929 Base-Backbone interact. energy: -0.653 local terms energy: -214.938384 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -54.864 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: 87 Temperature: 0.950000 Total energy: -659.398088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.398088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.398088 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -205.634 Base-Backbone interact. energy: 0.103 local terms energy: -216.962028 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -56.918 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: 87 Temperature: 1.000000 Total energy: -689.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.964085 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.830 local terms energy: -214.593216 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -23.735 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -615.838126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.838126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838126 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -187.667 Base-Backbone interact. energy: 0.037 local terms energy: -217.301739 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -55.147 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -532.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352576 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -155.949 Base-Backbone interact. energy: -1.082 local terms energy: -194.441641 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -444.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.808885 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -132.416 Base-Backbone interact. energy: 0.338 local terms energy: -156.036578 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -28.002 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -458.111691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111691 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -134.589 Base-Backbone interact. energy: -1.811 local terms energy: -152.266614 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -28.054 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -339.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.971720 (E_RNA) where: Base-Base interactions energy: -187.772 where: short stacking energy: -113.340 Base-Backbone interact. energy: 0.319 local terms energy: -152.518374 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -17.029 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -210.434684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.434684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.434684 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -54.759 Base-Backbone interact. energy: -1.936 local terms energy: -140.435825 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -190.577919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.577919 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -60.538 Base-Backbone interact. energy: 3.105 local terms energy: -121.162266 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -690.929971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.929971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.929971 (E_RNA) where: Base-Base interactions energy: -464.598 where: short stacking energy: -216.091 Base-Backbone interact. energy: -0.147 local terms energy: -226.184734 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -663.237000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.237000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.237000 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -193.107 Base-Backbone interact. energy: -1.249 local terms energy: -221.181416 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -708.280975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.280975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.280975 (E_RNA) where: Base-Base interactions energy: -477.899 where: short stacking energy: -214.509 Base-Backbone interact. energy: -0.596 local terms energy: -229.786328 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -32.461 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -616.913112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.913112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913112 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -178.599 Base-Backbone interact. energy: -1.004 local terms energy: -208.358727 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -53.806 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -550.845089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.845089 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.852 local terms energy: -182.427365 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -42.228 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -464.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860606 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -126.007 Base-Backbone interact. energy: -1.371 local terms energy: -159.195841 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -26.079 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -460.404773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.404773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.404773 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -137.641 Base-Backbone interact. energy: 1.970 local terms energy: -160.834031 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -22.348 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -334.130625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.130625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.130625 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -93.581 Base-Backbone interact. energy: -1.647 local terms energy: -148.129267 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -19.507 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -218.287550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.287550 (E_RNA) where: Base-Base interactions energy: -74.342 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.514 local terms energy: -143.431295 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -206.971478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.971478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.971478 (E_RNA) where: Base-Base interactions energy: -93.077 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.241 local terms energy: -113.652963 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -704.441707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.441707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.441707 (E_RNA) where: Base-Base interactions energy: -484.140 where: short stacking energy: -219.487 Base-Backbone interact. energy: -0.505 local terms energy: -219.795980 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -708.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.349286 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -211.821 Base-Backbone interact. energy: 1.533 local terms energy: -226.524655 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -645.693077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.693077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.693077 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -181.691 Base-Backbone interact. energy: -1.833 local terms energy: -214.580951 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.159 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -604.791878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791878 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -180.897 Base-Backbone interact. energy: 0.080 local terms energy: -204.016266 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -556.755750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.755750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755750 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -162.966 Base-Backbone interact. energy: 0.672 local terms energy: -194.605785 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -486.054143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054143 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.336 local terms energy: -171.517036 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -465.747264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.747264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.747264 (E_RNA) where: Base-Base interactions energy: -283.667 where: short stacking energy: -136.683 Base-Backbone interact. energy: 0.112 local terms energy: -182.192064 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -35.547 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -246.276467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.276467 (E_RNA) where: Base-Base interactions energy: -104.943 where: short stacking energy: -79.332 Base-Backbone interact. energy: 1.017 local terms energy: -142.350881 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -322.126367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.126367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.126367 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -89.851 Base-Backbone interact. energy: 0.170 local terms energy: -146.258532 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -14.051 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: 89 Temperature: 1.350000 Total energy: -205.593868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.593868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.593868 (E_RNA) where: Base-Base interactions energy: -84.014 where: short stacking energy: -47.178 Base-Backbone interact. energy: 1.683 local terms energy: -123.263114 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: 9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -727.651919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.651919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.651919 (E_RNA) where: Base-Base interactions energy: -488.615 where: short stacking energy: -203.684 Base-Backbone interact. energy: -0.719 local terms energy: -238.318221 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -675.297779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297779 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -216.168 Base-Backbone interact. energy: -1.674 local terms energy: -233.814977 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -655.785330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.785330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.785330 (E_RNA) where: Base-Base interactions energy: -447.339 where: short stacking energy: -196.897 Base-Backbone interact. energy: -0.152 local terms energy: -208.294704 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -49.317 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -593.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191387 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.494 local terms energy: -191.401894 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.598377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598377 (E_RNA) where: Base-Base interactions energy: -345.719 where: short stacking energy: -150.949 Base-Backbone interact. energy: -1.646 local terms energy: -197.233800 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -45.018 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -491.221384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.221384 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.234 local terms energy: -176.441336 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.981 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.600482 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -129.919 Base-Backbone interact. energy: -1.637 local terms energy: -165.558031 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -26.165 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -249.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.648128 (E_RNA) where: Base-Base interactions energy: -115.190 where: short stacking energy: -72.154 Base-Backbone interact. energy: -0.157 local terms energy: -134.300454 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -286.868544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.868544 (E_RNA) where: Base-Base interactions energy: -147.610 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.377 local terms energy: -138.881704 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -9.418 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -176.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.565509 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -45.022 Base-Backbone interact. energy: 0.047 local terms energy: -128.149700 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: 3.420 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -722.394295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.394295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.394295 (E_RNA) where: Base-Base interactions energy: -493.160 where: short stacking energy: -227.532 Base-Backbone interact. energy: -0.640 local terms energy: -228.594569 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -674.163026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.163026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.163026 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -200.522 Base-Backbone interact. energy: 3.156 local terms energy: -224.475459 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -56.958 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -681.392435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.392435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.392435 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -208.436 Base-Backbone interact. energy: -0.210 local terms energy: -223.982273 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -30.086 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -585.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229699 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -176.211 Base-Backbone interact. energy: 1.682 local terms energy: -218.789942 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -49.643 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -564.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133662 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.059 local terms energy: -182.835220 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.531 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -496.943043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943043 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.403 local terms energy: -166.973734 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -465.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.951838 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.816 local terms energy: -179.031000 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -274.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227834 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.397 local terms energy: -127.045390 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -203.995986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.995986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.995986 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -53.692 Base-Backbone interact. energy: 3.366 local terms energy: -136.132617 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -178.238490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.238490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.238490 (E_RNA) where: Base-Base interactions energy: -61.372 where: short stacking energy: -54.037 Base-Backbone interact. energy: -1.285 local terms energy: -115.580969 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -726.215663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.215663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.215663 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -225.982 Base-Backbone interact. energy: -0.051 local terms energy: -222.363915 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -669.315172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.315172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.315172 (E_RNA) where: Base-Base interactions energy: -456.562 where: short stacking energy: -199.234 Base-Backbone interact. energy: -0.207 local terms energy: -212.545910 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -657.175381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.175381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.175381 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -217.958 Base-Backbone interact. energy: -0.121 local terms energy: -215.597333 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -25.845 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -566.786443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786443 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -176.123 Base-Backbone interact. energy: -1.012 local terms energy: -188.508209 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -41.735 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -552.825353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825353 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -166.910 Base-Backbone interact. energy: 2.462 local terms energy: -182.436082 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -491.569100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.569100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569100 (E_RNA) where: Base-Base interactions energy: -300.788 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.141 local terms energy: -190.639503 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -463.426675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426675 (E_RNA) where: Base-Base interactions energy: -302.810 where: short stacking energy: -134.572 Base-Backbone interact. energy: -1.824 local terms energy: -158.793245 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -299.722955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.722955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722955 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -77.788 Base-Backbone interact. energy: 0.167 local terms energy: -142.965756 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -237.795074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.795074 (E_RNA) where: Base-Base interactions energy: -110.885 where: short stacking energy: -65.775 Base-Backbone interact. energy: -0.797 local terms energy: -126.112920 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -200.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.061131 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -50.974 Base-Backbone interact. energy: 0.048 local terms energy: -132.851035 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -718.370303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.370303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.370303 (E_RNA) where: Base-Base interactions energy: -480.170 where: short stacking energy: -226.644 Base-Backbone interact. energy: -1.522 local terms energy: -236.678221 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -684.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.972895 (E_RNA) where: Base-Base interactions energy: -469.247 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.025 local terms energy: -215.701534 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -654.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.069203 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -193.020 Base-Backbone interact. energy: -0.047 local terms energy: -215.437182 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -591.927365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.927365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927365 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.531 local terms energy: -210.037653 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -48.571 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.854557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.854557 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -169.133 Base-Backbone interact. energy: -1.075 local terms energy: -190.537250 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -485.824809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824809 (E_RNA) where: Base-Base interactions energy: -302.892 where: short stacking energy: -149.698 Base-Backbone interact. energy: -1.185 local terms energy: -181.747395 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -38.847 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -437.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.758859 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -145.666 Base-Backbone interact. energy: 9.871 local terms energy: -166.302195 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -27.767 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -316.906003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.906003 (E_RNA) where: Base-Base interactions energy: -169.733 where: short stacking energy: -92.597 Base-Backbone interact. energy: -1.539 local terms energy: -145.634705 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -212.680845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.680845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.680845 (E_RNA) where: Base-Base interactions energy: -77.173 where: short stacking energy: -57.680 Base-Backbone interact. energy: -1.122 local terms energy: -134.386248 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -194.083414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.083414 (E_RNA) where: Base-Base interactions energy: -71.785 where: short stacking energy: -65.856 Base-Backbone interact. energy: 2.602 local terms energy: -124.900023 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -0.429 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -726.209647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.209647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.209647 (E_RNA) where: Base-Base interactions energy: -493.905 where: short stacking energy: -232.248 Base-Backbone interact. energy: -0.447 local terms energy: -231.857024 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -38.540 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -680.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959991 (E_RNA) where: Base-Base interactions energy: -456.458 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.784 local terms energy: -223.718730 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -635.870905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.870905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.870905 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -186.079 Base-Backbone interact. energy: -0.536 local terms energy: -214.406165 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -574.104886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104886 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -170.537 Base-Backbone interact. energy: -2.073 local terms energy: -209.236713 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -47.373 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.190894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190894 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.443 local terms energy: -195.765915 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -489.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484648 (E_RNA) where: Base-Base interactions energy: -310.050 where: short stacking energy: -145.942 Base-Backbone interact. energy: -2.813 local terms energy: -176.622245 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -33.798 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -432.806557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.806557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.806557 (E_RNA) where: Base-Base interactions energy: -266.763 where: short stacking energy: -115.650 Base-Backbone interact. energy: 1.250 local terms energy: -167.292705 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -312.675677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.675677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.675677 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -91.741 Base-Backbone interact. energy: -1.279 local terms energy: -142.784572 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -228.227096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.227096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.227096 (E_RNA) where: Base-Base interactions energy: -87.759 where: short stacking energy: -78.492 Base-Backbone interact. energy: 1.399 local terms energy: -141.867426 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -4.466 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: 94 Temperature: 1.350000 Total energy: -188.355682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.355682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.355682 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.341 local terms energy: -113.897264 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: 0.089 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -727.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.386496 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.913 local terms energy: -244.209512 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -58.432 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -670.555375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.555375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.555375 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -194.944 Base-Backbone interact. energy: 0.062 local terms energy: -218.661370 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -664.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.567579 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -204.244 Base-Backbone interact. energy: -1.021 local terms energy: -222.667237 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -29.780 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -575.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542844 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -163.040 Base-Backbone interact. energy: 0.347 local terms energy: -191.987786 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -32.090 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -551.475294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475294 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -168.459 Base-Backbone interact. energy: -1.704 local terms energy: -199.805770 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -508.285017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285017 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -150.235 Base-Backbone interact. energy: -1.614 local terms energy: -186.083712 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -36.546 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -413.878087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.878087 (E_RNA) where: Base-Base interactions energy: -256.558 where: short stacking energy: -119.916 Base-Backbone interact. energy: -1.214 local terms energy: -156.106714 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -18.376 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -342.873094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.873094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.873094 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.826 local terms energy: -152.726812 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -226.137597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.137597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.137597 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -77.173 Base-Backbone interact. energy: 0.305 local terms energy: -126.814107 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -11.558 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: 95 Temperature: 1.350000 Total energy: -204.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.631473 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -57.470 Base-Backbone interact. energy: 1.214 local terms energy: -125.201683 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -9.120 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -702.399536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.399536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.399536 (E_RNA) where: Base-Base interactions energy: -472.235 where: short stacking energy: -204.503 Base-Backbone interact. energy: 0.464 local terms energy: -230.628248 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -706.422198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.422198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.422198 (E_RNA) where: Base-Base interactions energy: -485.518 where: short stacking energy: -218.086 Base-Backbone interact. energy: -1.152 local terms energy: -219.752381 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -653.981679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.981679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.981679 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -208.637 Base-Backbone interact. energy: -0.881 local terms energy: -217.198475 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -598.935720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935720 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -171.812 Base-Backbone interact. energy: -1.030 local terms energy: -196.603504 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -49.801 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -566.940872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940872 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -172.987 Base-Backbone interact. energy: 0.425 local terms energy: -203.496234 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -539.567264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567264 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -145.826 Base-Backbone interact. energy: -1.015 local terms energy: -192.470437 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -422.407248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.407248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.407248 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -117.460 Base-Backbone interact. energy: 3.018 local terms energy: -164.261130 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -23.724 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -311.771912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.771912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.771912 (E_RNA) where: Base-Base interactions energy: -153.638 where: short stacking energy: -76.665 Base-Backbone interact. energy: -2.373 local terms energy: -155.761268 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -217.490152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.490152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.490152 (E_RNA) where: Base-Base interactions energy: -93.910 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.565 local terms energy: -123.014606 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 1.719 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -200.021385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.021385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.021385 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.759 local terms energy: -133.101525 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -693.176431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.176431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.176431 (E_RNA) where: Base-Base interactions energy: -473.148 where: short stacking energy: -199.202 Base-Backbone interact. energy: -0.430 local terms energy: -219.597944 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -59.429 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -689.904736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.904736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.904736 (E_RNA) where: Base-Base interactions energy: -472.019 where: short stacking energy: -218.049 Base-Backbone interact. energy: -0.080 local terms energy: -217.804826 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -61.136 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -629.696053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.696053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.696053 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -200.702 Base-Backbone interact. energy: -2.496 local terms energy: -221.284883 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -610.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456197 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -183.244 Base-Backbone interact. energy: -0.186 local terms energy: -211.679455 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -561.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289475 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.333 local terms energy: -205.683835 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.142889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142889 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.496 local terms energy: -191.655566 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -382.554563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554563 (E_RNA) where: Base-Base interactions energy: -238.390 where: short stacking energy: -100.775 Base-Backbone interact. energy: -1.224 local terms energy: -142.940434 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -319.354344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.354344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.354344 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -101.076 Base-Backbone interact. energy: -2.535 local terms energy: -146.418932 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -218.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090936 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -72.755 Base-Backbone interact. energy: 3.029 local terms energy: -138.228205 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -195.319974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319974 (E_RNA) where: Base-Base interactions energy: -77.446 where: short stacking energy: -51.459 Base-Backbone interact. energy: 2.136 local terms energy: -120.010171 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: 6.677 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -719.987520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.987520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.987520 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -229.265 Base-Backbone interact. energy: -0.347 local terms energy: -232.951584 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -63.742 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -662.928555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.928555 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -188.668 Base-Backbone interact. energy: -0.645 local terms energy: -209.290821 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -53.523 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -610.687095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.687095 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -187.599 Base-Backbone interact. energy: -0.784 local terms energy: -206.262620 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -57.371 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -625.600264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600264 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -203.332 Base-Backbone interact. energy: 0.151 local terms energy: -218.254028 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -579.586000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586000 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -176.991 Base-Backbone interact. energy: -0.665 local terms energy: -186.517609 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -543.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647425 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -171.138 Base-Backbone interact. energy: 1.722 local terms energy: -191.865651 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -383.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.836840 (E_RNA) where: Base-Base interactions energy: -211.427 where: short stacking energy: -100.349 Base-Backbone interact. energy: -1.955 local terms energy: -170.454718 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -17.874 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -374.048160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.048160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.048160 (E_RNA) where: Base-Base interactions energy: -213.772 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.426 local terms energy: -159.850243 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -203.427044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427044 (E_RNA) where: Base-Base interactions energy: -69.276 where: short stacking energy: -56.586 Base-Backbone interact. energy: 3.179 local terms energy: -137.330392 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: 4.729 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -197.913447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.913447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.913447 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.301 local terms energy: -119.397928 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -717.974257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.974257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.974257 (E_RNA) where: Base-Base interactions energy: -499.324 where: short stacking energy: -225.175 Base-Backbone interact. energy: 0.785 local terms energy: -219.435428 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -67.138 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -659.966234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.966234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.966234 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -189.217 Base-Backbone interact. energy: -0.372 local terms energy: -213.766626 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -628.266904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.266904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.266904 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.007 local terms energy: -228.418230 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.397522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397522 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -195.168 Base-Backbone interact. energy: -1.032 local terms energy: -203.489251 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -61.491 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -616.906929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.906929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.906929 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -182.961 Base-Backbone interact. energy: -0.217 local terms energy: -189.718324 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -21.372 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119742 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.722 local terms energy: -172.810458 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -39.847 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -432.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.774128 (E_RNA) where: Base-Base interactions energy: -266.357 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.484 local terms energy: -165.933220 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -23.726 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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -384.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.792816 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -118.211 Base-Backbone interact. energy: -1.215 local terms energy: -142.937672 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -10.510 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -197.864430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.864430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.864430 (E_RNA) where: Base-Base interactions energy: -72.099 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.097 local terms energy: -125.667970 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -5.048 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -193.222746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222746 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.367 local terms energy: -123.577253 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: 8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -732.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.007048 (E_RNA) where: Base-Base interactions energy: -500.398 where: short stacking energy: -222.517 Base-Backbone interact. energy: -0.239 local terms energy: -231.369705 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -64.943 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -682.084251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.084251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.084251 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -191.836 Base-Backbone interact. energy: -1.248 local terms energy: -215.746194 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -46.409 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -600.199968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199968 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -185.983 Base-Backbone interact. energy: -1.352 local terms energy: -220.532762 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -57.519 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -624.726065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.726065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.726065 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -202.925 Base-Backbone interact. energy: 0.591 local terms energy: -202.389624 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -611.131984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131984 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -170.698 Base-Backbone interact. energy: 3.233 local terms energy: -197.572213 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.097672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.097672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097672 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.490 local terms energy: -188.504519 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -23.437 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -423.992175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.992175 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -122.375 Base-Backbone interact. energy: 0.326 local terms energy: -166.735238 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -365.453401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.453401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453401 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -103.287 Base-Backbone interact. energy: 0.626 local terms energy: -147.323210 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -13.581 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -215.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.543482 (E_RNA) where: Base-Base interactions energy: -88.802 where: short stacking energy: -57.709 Base-Backbone interact. energy: 2.738 local terms energy: -129.479271 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -195.092508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.092508 (E_RNA) where: Base-Base interactions energy: -80.974 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.928 local terms energy: -113.190374 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: 4.122 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -740.827382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.827382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.827382 (E_RNA) where: Base-Base interactions energy: -495.853 where: short stacking energy: -222.392 Base-Backbone interact. energy: -0.750 local terms energy: -244.224854 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -691.595651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.595651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.595651 (E_RNA) where: Base-Base interactions energy: -474.235 where: short stacking energy: -201.318 Base-Backbone interact. energy: -2.166 local terms energy: -215.194536 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -56.480 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -606.892437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892437 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -190.981 Base-Backbone interact. energy: -1.008 local terms energy: -211.579483 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -38.729 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -621.622047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.622047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.622047 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.098 local terms energy: -210.827890 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -596.717028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717028 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -175.510 Base-Backbone interact. energy: 0.557 local terms energy: -205.750214 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -54.729 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -554.826171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826171 (E_RNA) where: Base-Base interactions energy: -367.373 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.308 local terms energy: -187.144740 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -57.629 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -375.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690315 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -103.025 Base-Backbone interact. energy: -1.632 local terms energy: -143.986356 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -381.608297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.608297 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -114.841 Base-Backbone interact. energy: 2.089 local terms energy: -155.716459 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -227.859465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.859465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859465 (E_RNA) where: Base-Base interactions energy: -79.306 where: short stacking energy: -76.771 Base-Backbone interact. energy: 0.115 local terms energy: -148.668284 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -7.599 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: 101 Temperature: 1.350000 Total energy: -219.151812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.151812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151812 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -53.485 Base-Backbone interact. energy: -0.485 local terms energy: -141.822679 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -719.304338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.304338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.304338 (E_RNA) where: Base-Base interactions energy: -493.912 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.986 local terms energy: -224.406189 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -54.778 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -714.966137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.966137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966137 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -211.785 Base-Backbone interact. energy: -1.441 local terms energy: -231.527863 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -611.367463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367463 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -191.455 Base-Backbone interact. energy: -0.391 local terms energy: -216.065064 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -62.496 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -604.388337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388337 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.949 local terms energy: -209.807808 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -593.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974008 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.914 local terms energy: -191.333095 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -557.113156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.113156 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -160.897 Base-Backbone interact. energy: 1.056 local terms energy: -196.213712 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.263 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: 102 Temperature: 1.200000 Total energy: -413.651404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.651404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.651404 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -134.177 Base-Backbone interact. energy: -1.202 local terms energy: -175.857017 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.269 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -347.901032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.901032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.901032 (E_RNA) where: Base-Base interactions energy: -209.387 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.282 local terms energy: -138.231821 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -16.805 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -216.298319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.298319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.298319 (E_RNA) where: Base-Base interactions energy: -79.818 where: short stacking energy: -73.383 Base-Backbone interact. energy: 1.165 local terms energy: -137.645003 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -220.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.483167 (E_RNA) where: Base-Base interactions energy: -94.372 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.536 local terms energy: -125.575637 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -729.659586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.659586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.659586 (E_RNA) where: Base-Base interactions energy: -517.829 where: short stacking energy: -203.561 Base-Backbone interact. energy: 2.128 local terms energy: -213.958794 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -694.572655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.572655 (E_RNA) where: Base-Base interactions energy: -463.802 where: short stacking energy: -205.180 Base-Backbone interact. energy: -1.988 local terms energy: -228.782682 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -626.247381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.247381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.247381 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -199.828 Base-Backbone interact. energy: -1.177 local terms energy: -211.319539 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -58.887 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -616.521085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.521085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.521085 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -194.224 Base-Backbone interact. energy: -0.689 local terms energy: -203.709513 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.779 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -599.396709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396709 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -187.989 Base-Backbone interact. energy: -1.323 local terms energy: -197.463258 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -31.522 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -548.289571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.289571 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -152.594 Base-Backbone interact. energy: 0.518 local terms energy: -182.136367 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -422.281980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.281980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.281980 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.704 local terms energy: -149.657548 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -368.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.148109 (E_RNA) where: Base-Base interactions energy: -224.106 where: short stacking energy: -108.430 Base-Backbone interact. energy: 0.118 local terms energy: -144.160292 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -16.758 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -225.705339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.705339 (E_RNA) where: Base-Base interactions energy: -92.286 where: short stacking energy: -64.333 Base-Backbone interact. energy: -1.041 local terms energy: -132.378267 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -207.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375004 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.386 local terms energy: -124.235399 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: 1.467 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -717.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.777864 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -193.015 Base-Backbone interact. energy: -1.263 local terms energy: -223.118486 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -693.318199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.318199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.318199 (E_RNA) where: Base-Base interactions energy: -469.675 where: short stacking energy: -213.820 Base-Backbone interact. energy: 3.692 local terms energy: -227.335205 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -639.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.272895 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -202.122 Base-Backbone interact. energy: -0.258 local terms energy: -210.681148 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -612.642022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642022 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -185.585 Base-Backbone interact. energy: -0.528 local terms energy: -193.751566 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -24.891 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -544.256148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.256148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256148 (E_RNA) where: Base-Base interactions energy: -343.543 where: short stacking energy: -155.632 Base-Backbone interact. energy: -1.676 local terms energy: -199.037491 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -37.149 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -553.511985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.511985 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.400 local terms energy: -185.818231 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -36.850 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: 104 Temperature: 1.200000 Total energy: -403.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.102037 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -117.940 Base-Backbone interact. energy: -3.200 local terms energy: -165.088583 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -17.048 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -360.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881698 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.610 local terms energy: -133.748884 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -15.023 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -202.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.683824 (E_RNA) where: Base-Base interactions energy: -84.569 where: short stacking energy: -63.393 Base-Backbone interact. energy: 1.153 local terms energy: -119.266937 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -203.722921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.722921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.722921 (E_RNA) where: Base-Base interactions energy: -101.350 where: short stacking energy: -46.866 Base-Backbone interact. energy: 0.377 local terms energy: -102.750752 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -726.614813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.614813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.614813 (E_RNA) where: Base-Base interactions energy: -504.106 where: short stacking energy: -204.390 Base-Backbone interact. energy: -0.736 local terms energy: -221.773280 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -655.480205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.480205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.480205 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.326 local terms energy: -225.037717 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -663.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.230955 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -187.007 Base-Backbone interact. energy: -1.601 local terms energy: -217.455287 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -31.971 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -584.673942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673942 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.532 local terms energy: -192.731648 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.201127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201127 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -160.804 Base-Backbone interact. energy: -1.406 local terms energy: -208.059717 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -32.546 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -560.278759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278759 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -172.795 Base-Backbone interact. energy: 0.229 local terms energy: -189.554468 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -400.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.406732 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -122.321 Base-Backbone interact. energy: 0.187 local terms energy: -157.801799 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -401.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930052 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.794 local terms energy: -152.475963 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -201.264817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.264817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.264817 (E_RNA) where: Base-Base interactions energy: -76.402 where: short stacking energy: -72.989 Base-Backbone interact. energy: -1.953 local terms energy: -122.909746 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -176.859358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.859358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.859358 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -60.255 Base-Backbone interact. energy: 2.204 local terms energy: -112.290774 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: 12.372 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -739.775512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.775512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.775512 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -195.265 Base-Backbone interact. energy: -1.642 local terms energy: -231.681474 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -630.727928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.727928 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -195.232 Base-Backbone interact. energy: -0.205 local terms energy: -225.661782 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -30.117 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -607.359752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359752 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -191.789 Base-Backbone interact. energy: 0.674 local terms energy: -204.798779 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -650.267485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.267485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.267485 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -197.843 Base-Backbone interact. energy: -0.897 local terms energy: -199.077057 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -57.117 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -596.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784845 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -187.272 Base-Backbone interact. energy: -0.793 local terms energy: -206.599590 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -53.807 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -533.358882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358882 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -167.085 Base-Backbone interact. energy: -1.253 local terms energy: -184.567472 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -46.727 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -403.310613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.310613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310613 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -145.130 Base-Backbone interact. energy: 0.963 local terms energy: -154.610929 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.939 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -383.386868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386868 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -104.890 Base-Backbone interact. energy: 0.395 local terms energy: -164.489213 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -228.745146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.745146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.745146 (E_RNA) where: Base-Base interactions energy: -78.609 where: short stacking energy: -69.935 Base-Backbone interact. energy: 0.930 local terms energy: -151.066078 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -206.146697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.146697 (E_RNA) where: Base-Base interactions energy: -78.480 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.939 local terms energy: -126.728040 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -5.275 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -732.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.078048 (E_RNA) where: Base-Base interactions energy: -511.182 where: short stacking energy: -209.612 Base-Backbone interact. energy: -0.273 local terms energy: -220.623220 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -54.023 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -649.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.817632 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -199.559 Base-Backbone interact. energy: -0.084 local terms energy: -211.748576 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -30.988 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -610.071418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071418 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.325 local terms energy: -208.959964 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -54.005 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -652.989288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.989288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.989288 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -193.919 Base-Backbone interact. energy: -0.609 local terms energy: -196.065613 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -598.000534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000534 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -185.192 Base-Backbone interact. energy: -1.064 local terms energy: -200.378665 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -519.230507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.230507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.230507 (E_RNA) where: Base-Base interactions energy: -339.201 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.391 local terms energy: -179.638874 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -387.497034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.497034 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -115.346 Base-Backbone interact. energy: 0.106 local terms energy: -141.629097 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -398.477390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.477390 (E_RNA) where: Base-Base interactions energy: -243.034 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.284 local terms energy: -155.159221 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -23.429 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -213.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.790578 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -62.834 Base-Backbone interact. energy: 1.022 local terms energy: -131.806686 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -178.549944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.549944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.549944 (E_RNA) where: Base-Base interactions energy: -66.119 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.406 local terms energy: -112.024494 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: 2.058 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -720.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.133289 (E_RNA) where: Base-Base interactions energy: -496.339 where: short stacking energy: -213.523 Base-Backbone interact. energy: -1.437 local terms energy: -222.357678 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -686.994935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.994935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.994935 (E_RNA) where: Base-Base interactions energy: -456.875 where: short stacking energy: -222.320 Base-Backbone interact. energy: 0.939 local terms energy: -231.059000 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -637.120270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.120270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.120270 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -184.484 Base-Backbone interact. energy: -2.970 local terms energy: -194.657480 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -622.781639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.781639 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -201.409 Base-Backbone interact. energy: -1.372 local terms energy: -204.571336 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -639.032567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.032567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.032567 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -225.138 Base-Backbone interact. energy: -2.095 local terms energy: -211.507383 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -537.195410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195410 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -159.637 Base-Backbone interact. energy: -1.874 local terms energy: -195.452359 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -375.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.037336 (E_RNA) where: Base-Base interactions energy: -222.240 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.905 local terms energy: -151.892144 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -13.478 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -369.751693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751693 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -93.266 Base-Backbone interact. energy: -1.548 local terms energy: -153.196853 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -22.901 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -199.622792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.622792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.622792 (E_RNA) where: Base-Base interactions energy: -75.541 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.954 local terms energy: -123.127551 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: 10.675 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -184.008399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.008399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008399 (E_RNA) where: Base-Base interactions energy: -60.425 where: short stacking energy: -55.430 Base-Backbone interact. energy: -1.077 local terms energy: -122.506286 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -715.017740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.017740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.017740 (E_RNA) where: Base-Base interactions energy: -493.246 where: short stacking energy: -195.792 Base-Backbone interact. energy: -1.976 local terms energy: -219.795895 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -685.498827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.498827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498827 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -218.935 Base-Backbone interact. energy: -0.143 local terms energy: -217.294230 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -651.700419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.700419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.700419 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -194.332 Base-Backbone interact. energy: -2.155 local terms energy: -205.636504 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -638.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.405446 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -200.230 Base-Backbone interact. energy: 1.830 local terms energy: -220.666499 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -598.593489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593489 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -185.908 Base-Backbone interact. energy: -0.343 local terms energy: -203.597461 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -529.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614527 (E_RNA) where: Base-Base interactions energy: -338.848 where: short stacking energy: -155.168 Base-Backbone interact. energy: 0.627 local terms energy: -191.393935 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -29.805 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -432.792021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.792021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.792021 (E_RNA) where: Base-Base interactions energy: -272.975 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.861 local terms energy: -158.956276 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -22.937 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -384.985350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985350 (E_RNA) where: Base-Base interactions energy: -221.450 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.353 local terms energy: -163.182486 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -23.114 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -201.511198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.511198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.511198 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -61.010 Base-Backbone interact. energy: 0.472 local terms energy: -124.961438 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -206.240886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240886 (E_RNA) where: Base-Base interactions energy: -96.729 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.182 local terms energy: -109.693965 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: 3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -721.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.038214 (E_RNA) where: Base-Base interactions energy: -519.975 where: short stacking energy: -210.592 Base-Backbone interact. energy: -0.120 local terms energy: -200.943451 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -661.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.219587 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -206.640 Base-Backbone interact. energy: -0.349 local terms energy: -227.359266 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -62.820 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -646.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.493096 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -192.426 Base-Backbone interact. energy: -1.650 local terms energy: -210.138851 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -625.414436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414436 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -171.559 Base-Backbone interact. energy: 0.086 local terms energy: -210.492911 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -48.035 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -580.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822313 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -172.303 Base-Backbone interact. energy: -1.518 local terms energy: -215.241770 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -525.866104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866104 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -168.823 Base-Backbone interact. energy: 1.174 local terms energy: -173.172891 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -34.657 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -409.821129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.821129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.821129 (E_RNA) where: Base-Base interactions energy: -246.443 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.212 local terms energy: -163.166402 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -29.519 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -351.987965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987965 (E_RNA) where: Base-Base interactions energy: -199.614 where: short stacking energy: -92.067 Base-Backbone interact. energy: -2.693 local terms energy: -149.680774 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -12.833 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -255.297187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.297187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.297187 (E_RNA) where: Base-Base interactions energy: -117.446 where: short stacking energy: -59.905 Base-Backbone interact. energy: 2.289 local terms energy: -140.140895 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -259.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.334296 (E_RNA) where: Base-Base interactions energy: -128.548 where: short stacking energy: -71.737 Base-Backbone interact. energy: 2.398 local terms energy: -133.184835 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -723.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.864068 (E_RNA) where: Base-Base interactions energy: -502.304 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.848 local terms energy: -219.711510 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -678.548259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.548259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.548259 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -200.190 Base-Backbone interact. energy: 0.411 local terms energy: -215.857567 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -637.351974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.351974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.351974 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -192.535 Base-Backbone interact. energy: 0.431 local terms energy: -222.982556 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -569.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551578 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -153.665 Base-Backbone interact. energy: -1.269 local terms energy: -196.898878 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -634.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.725847 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.259 local terms energy: -206.497217 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.931 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: 111 Temperature: 1.150000 Total energy: -556.364439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364439 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -150.892 Base-Backbone interact. energy: 1.937 local terms energy: -191.908912 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -444.899215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.899215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.899215 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.124 local terms energy: -176.633383 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -345.027738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.027738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.027738 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -108.098 Base-Backbone interact. energy: 1.849 local terms energy: -139.434497 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -10.723 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -223.914235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.914235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914235 (E_RNA) where: Base-Base interactions energy: -116.821 where: short stacking energy: -50.667 Base-Backbone interact. energy: 3.593 local terms energy: -110.686244 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: 12.448 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -222.412080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412080 (E_RNA) where: Base-Base interactions energy: -122.784 where: short stacking energy: -62.706 Base-Backbone interact. energy: 0.534 local terms energy: -100.162331 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -738.703812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.703812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.703812 (E_RNA) where: Base-Base interactions energy: -514.291 where: short stacking energy: -208.356 Base-Backbone interact. energy: -0.038 local terms energy: -224.375064 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -682.623618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.623618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.623618 (E_RNA) where: Base-Base interactions energy: -466.815 where: short stacking energy: -221.366 Base-Backbone interact. energy: 0.015 local terms energy: -215.823538 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -64.905 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -685.559096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.559096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.559096 (E_RNA) where: Base-Base interactions energy: -460.281 where: short stacking energy: -224.468 Base-Backbone interact. energy: -1.900 local terms energy: -223.377429 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -602.242612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242612 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -175.338 Base-Backbone interact. energy: -1.056 local terms energy: -201.480076 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -52.253 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -625.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.940454 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -202.502 Base-Backbone interact. energy: -1.056 local terms energy: -194.709001 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -567.419174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419174 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.881 local terms energy: -206.188764 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -421.152849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.152849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152849 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -122.441 Base-Backbone interact. energy: 1.125 local terms energy: -158.738046 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -30.362 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -374.315372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.315372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.315372 (E_RNA) where: Base-Base interactions energy: -220.247 where: short stacking energy: -117.921 Base-Backbone interact. energy: 0.388 local terms energy: -154.456518 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -13.847 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -217.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743640 (E_RNA) where: Base-Base interactions energy: -80.069 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.444 local terms energy: -137.230175 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -201.530256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530256 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -67.349 Base-Backbone interact. energy: -1.252 local terms energy: -127.461375 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -741.532127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.532127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.532127 (E_RNA) where: Base-Base interactions energy: -525.370 where: short stacking energy: -204.677 Base-Backbone interact. energy: -1.647 local terms energy: -214.515609 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -57.638 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -694.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.181026 (E_RNA) where: Base-Base interactions energy: -459.913 where: short stacking energy: -213.646 Base-Backbone interact. energy: -0.771 local terms energy: -233.496841 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -62.662 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: 113 Temperature: 1.000000 Total energy: -681.703043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.703043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.703043 (E_RNA) where: Base-Base interactions energy: -459.105 where: short stacking energy: -227.257 Base-Backbone interact. energy: -0.461 local terms energy: -222.136940 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -70.552 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -627.708971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.708971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.708971 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.026 local terms energy: -200.725957 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -595.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077999 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -178.207 Base-Backbone interact. energy: -0.586 local terms energy: -195.725588 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -557.651327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651327 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -149.268 Base-Backbone interact. energy: 0.124 local terms energy: -200.135608 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -471.403202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403202 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -132.168 Base-Backbone interact. energy: -2.036 local terms energy: -166.383940 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -418.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.895423 (E_RNA) where: Base-Base interactions energy: -254.694 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.997 local terms energy: -163.204593 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -22.123 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -315.170040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.170040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.170040 (E_RNA) where: Base-Base interactions energy: -168.461 where: short stacking energy: -94.287 Base-Backbone interact. energy: -0.711 local terms energy: -145.997775 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -199.932141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.932141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.932141 (E_RNA) where: Base-Base interactions energy: -90.182 where: short stacking energy: -55.917 Base-Backbone interact. energy: 2.292 local terms energy: -112.042053 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: 16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -750.853719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.853719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.853719 (E_RNA) where: Base-Base interactions energy: -520.356 where: short stacking energy: -202.822 Base-Backbone interact. energy: -0.541 local terms energy: -229.956477 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -702.902560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902560 (E_RNA) where: Base-Base interactions energy: -469.350 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.881 local terms energy: -232.671553 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -695.817658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.817658 (E_RNA) where: Base-Base interactions energy: -464.448 where: short stacking energy: -222.444 Base-Backbone interact. energy: -0.328 local terms energy: -231.041842 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -73.495 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -639.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.052839 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -191.314 Base-Backbone interact. energy: -0.533 local terms energy: -203.438720 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -601.977695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977695 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -172.762 Base-Backbone interact. energy: -1.341 local terms energy: -202.441293 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -553.085548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085548 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.409 local terms energy: -181.441227 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -538.922618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922618 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -152.923 Base-Backbone interact. energy: -2.557 local terms energy: -192.791628 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -29.575 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -401.260332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.260332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.260332 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -120.088 Base-Backbone interact. energy: 1.031 local terms energy: -140.537356 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -13.864 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -349.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.053725 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -95.083 Base-Backbone interact. energy: -1.939 local terms energy: -141.322653 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -226.437557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.437557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.437557 (E_RNA) where: Base-Base interactions energy: -107.416 where: short stacking energy: -49.199 Base-Backbone interact. energy: -0.891 local terms energy: -118.131172 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 9.951 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -746.306020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.306020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.306020 (E_RNA) where: Base-Base interactions energy: -520.419 where: short stacking energy: -203.384 Base-Backbone interact. energy: 0.379 local terms energy: -226.266458 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -37.272 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -681.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.357623 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -218.343 Base-Backbone interact. energy: -0.392 local terms energy: -239.809978 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -679.974786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.974786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.974786 (E_RNA) where: Base-Base interactions energy: -454.407 where: short stacking energy: -201.449 Base-Backbone interact. energy: 1.088 local terms energy: -226.655898 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -61.244 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -625.999842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.999842 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -190.065 Base-Backbone interact. energy: -2.761 local terms energy: -210.210493 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -50.992 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -574.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451512 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -163.552 Base-Backbone interact. energy: -1.675 local terms energy: -190.663077 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -31.529 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.671390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671390 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.694 local terms energy: -180.230462 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -530.580157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580157 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -145.473 Base-Backbone interact. energy: 1.854 local terms energy: -193.409904 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -380.474170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.474170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.474170 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -90.200 Base-Backbone interact. energy: 1.499 local terms energy: -166.464532 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -10.982 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -351.423762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.423762 (E_RNA) where: Base-Base interactions energy: -216.877 where: short stacking energy: -88.395 Base-Backbone interact. energy: -2.567 local terms energy: -131.979591 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -10.760 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -245.822171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822171 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -76.658 Base-Backbone interact. energy: -1.154 local terms energy: -107.521674 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: 0.534 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -758.074652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.074652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.074652 (E_RNA) where: Base-Base interactions energy: -531.852 where: short stacking energy: -207.248 Base-Backbone interact. energy: -2.314 local terms energy: -223.907824 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -689.268063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.268063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.268063 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -218.219 Base-Backbone interact. energy: -0.141 local terms energy: -241.858353 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -72.429 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -694.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.463722 (E_RNA) where: Base-Base interactions energy: -480.981 where: short stacking energy: -217.951 Base-Backbone interact. energy: 2.041 local terms energy: -215.523547 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -640.631084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.631084 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -192.255 Base-Backbone interact. energy: -0.396 local terms energy: -208.212991 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -50.042 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -567.787002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787002 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -163.808 Base-Backbone interact. energy: 0.336 local terms energy: -196.260868 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -557.733201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733201 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.882 local terms energy: -184.222573 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -41.746 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -540.033604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033604 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -167.254 Base-Backbone interact. energy: 0.435 local terms energy: -165.342350 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -42.615 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -388.731736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.731736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.731736 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.368 local terms energy: -170.425269 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.033 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -323.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.679679 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -95.606 Base-Backbone interact. energy: -1.223 local terms energy: -144.652176 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -240.422301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.422301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.422301 (E_RNA) where: Base-Base interactions energy: -102.789 where: short stacking energy: -44.270 Base-Backbone interact. energy: -2.418 local terms energy: -135.214484 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -742.912525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.912525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.912525 (E_RNA) where: Base-Base interactions energy: -508.546 where: short stacking energy: -197.703 Base-Backbone interact. energy: -1.193 local terms energy: -233.173899 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -37.357 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -707.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.861385 (E_RNA) where: Base-Base interactions energy: -466.937 where: short stacking energy: -227.920 Base-Backbone interact. energy: 0.355 local terms energy: -241.279849 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -671.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.143470 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -200.717 Base-Backbone interact. energy: -2.189 local terms energy: -231.691393 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -56.949 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -640.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.474146 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -189.939 Base-Backbone interact. energy: -0.894 local terms energy: -196.504062 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -54.058 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -572.199902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199902 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.838 local terms energy: -182.132642 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -593.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501896 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -173.110 Base-Backbone interact. energy: 0.042 local terms energy: -199.350580 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -546.078998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.078998 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.859 local terms energy: -172.040822 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -44.547 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -404.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.440059 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.769 local terms energy: -150.448405 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -313.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.263620 (E_RNA) where: Base-Base interactions energy: -161.788 where: short stacking energy: -80.225 Base-Backbone interact. energy: -1.287 local terms energy: -150.189253 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -14.836 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -276.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.254802 (E_RNA) where: Base-Base interactions energy: -158.098 where: short stacking energy: -73.934 Base-Backbone interact. energy: 0.075 local terms energy: -118.231958 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -753.672026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.672026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.672026 (E_RNA) where: Base-Base interactions energy: -534.192 where: short stacking energy: -210.013 Base-Backbone interact. energy: -2.508 local terms energy: -216.971657 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -686.872789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.872789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.872789 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -208.527 Base-Backbone interact. energy: -0.717 local terms energy: -239.351232 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -70.049 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: 118 Temperature: 1.000000 Total energy: -654.687187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.687187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687187 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -203.573 Base-Backbone interact. energy: -0.292 local terms energy: -222.637081 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -659.464834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.464834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.464834 (E_RNA) where: Base-Base interactions energy: -458.792 where: short stacking energy: -201.541 Base-Backbone interact. energy: -3.754 local terms energy: -196.919213 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -616.338899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338899 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -177.409 Base-Backbone interact. energy: -1.896 local terms energy: -202.680476 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -544.758517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758517 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -165.429 Base-Backbone interact. energy: -1.386 local terms energy: -170.790053 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -41.505 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -507.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541340 (E_RNA) where: Base-Base interactions energy: -329.370 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.838 local terms energy: -177.332834 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -397.372619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372619 (E_RNA) where: Base-Base interactions energy: -243.430 where: short stacking energy: -121.971 Base-Backbone interact. energy: -1.499 local terms energy: -152.443621 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -286.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.531948 (E_RNA) where: Base-Base interactions energy: -146.244 where: short stacking energy: -76.717 Base-Backbone interact. energy: -1.624 local terms energy: -138.663589 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -272.943990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.943990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.943990 (E_RNA) where: Base-Base interactions energy: -136.696 where: short stacking energy: -72.108 Base-Backbone interact. energy: -0.187 local terms energy: -136.060289 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -742.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.359077 (E_RNA) where: Base-Base interactions energy: -517.846 where: short stacking energy: -207.193 Base-Backbone interact. energy: -1.547 local terms energy: -222.966943 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -669.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.591157 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -219.499 Base-Backbone interact. energy: -0.052 local terms energy: -227.866584 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -665.647688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.647688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.647688 (E_RNA) where: Base-Base interactions energy: -456.619 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.933 local terms energy: -208.095776 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -54.671 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -673.008444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.008444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.008444 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -198.513 Base-Backbone interact. energy: -1.878 local terms energy: -215.530701 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -64.100 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -603.112475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112475 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -175.298 Base-Backbone interact. energy: -1.337 local terms energy: -189.228048 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.459 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -533.900363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900363 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.821 local terms energy: -183.784301 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -24.905 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -499.792362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792362 (E_RNA) where: Base-Base interactions energy: -337.508 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.670 local terms energy: -161.613750 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -392.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594371 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.220 local terms energy: -144.796562 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -258.958130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.958130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958130 (E_RNA) where: Base-Base interactions energy: -119.214 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.771 local terms energy: -138.972769 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -255.868209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.868209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.868209 (E_RNA) where: Base-Base interactions energy: -129.519 where: short stacking energy: -61.090 Base-Backbone interact. energy: -1.719 local terms energy: -124.630536 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: 4.171 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: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -731.713489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.713489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.713489 (E_RNA) where: Base-Base interactions energy: -505.985 where: short stacking energy: -205.141 Base-Backbone interact. energy: -1.528 local terms energy: -224.200258 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -675.408307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.408307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.408307 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -220.238 Base-Backbone interact. energy: -1.062 local terms energy: -221.260421 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -65.631 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -663.510876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.510876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.510876 (E_RNA) where: Base-Base interactions energy: -453.190 where: short stacking energy: -208.043 Base-Backbone interact. energy: -0.337 local terms energy: -209.983345 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -56.068 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: 120 Temperature: 1.050000 Total energy: -641.008713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.008713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.008713 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -203.941 Base-Backbone interact. energy: 1.609 local terms energy: -212.924955 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -53.025 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.869665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869665 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.376 local terms energy: -187.742862 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -39.950 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -554.473920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473920 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.376 local terms energy: -193.716897 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -515.308689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.308689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308689 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.223 local terms energy: -180.089566 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.345 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -379.974494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.974494 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.660 local terms energy: -161.966851 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -21.713 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: 120 Temperature: 1.300000 Total energy: -295.242253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.242253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.242253 (E_RNA) where: Base-Base interactions energy: -159.599 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.702 local terms energy: -134.941054 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -12.874 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -263.382741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.382741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.382741 (E_RNA) where: Base-Base interactions energy: -131.565 where: short stacking energy: -61.629 Base-Backbone interact. energy: 4.169 local terms energy: -135.986164 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -4.721 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -726.224807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.224807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.224807 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -207.053 Base-Backbone interact. energy: -1.382 local terms energy: -220.750865 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -55.776 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -700.720014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.720014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.720014 (E_RNA) where: Base-Base interactions energy: -468.125 where: short stacking energy: -210.999 Base-Backbone interact. energy: -1.639 local terms energy: -230.956050 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -660.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.954638 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -193.022 Base-Backbone interact. energy: 0.618 local terms energy: -214.057929 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -661.391076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.391076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.391076 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -200.468 Base-Backbone interact. energy: -1.689 local terms energy: -226.973418 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -59.637 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -568.978459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.978459 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -177.447 Base-Backbone interact. energy: -0.317 local terms energy: -209.494412 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -54.791 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -564.902170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902170 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -159.868 Base-Backbone interact. energy: 1.723 local terms energy: -182.883628 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -49.741 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -487.307372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.307372 (E_RNA) where: Base-Base interactions energy: -312.069 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.460 local terms energy: -175.697839 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -376.490687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.490687 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -104.710 Base-Backbone interact. energy: -1.116 local terms energy: -151.191496 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -229.818689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.818689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.818689 (E_RNA) where: Base-Base interactions energy: -91.403 where: short stacking energy: -64.646 Base-Backbone interact. energy: -1.058 local terms energy: -137.357891 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -239.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.782001 (E_RNA) where: Base-Base interactions energy: -113.567 where: short stacking energy: -68.225 Base-Backbone interact. energy: 0.454 local terms energy: -126.668289 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: 0.729 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: 122 Temperature: 0.900000 Total energy: -718.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.694942 (E_RNA) where: Base-Base interactions energy: -478.414 where: short stacking energy: -230.255 Base-Backbone interact. energy: -1.537 local terms energy: -238.743687 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -696.230671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.230671 (E_RNA) where: Base-Base interactions energy: -475.506 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.206 local terms energy: -220.518936 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -667.433692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.433692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.433692 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -206.655 Base-Backbone interact. energy: -1.330 local terms energy: -221.244302 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -631.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.605650 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -181.837 Base-Backbone interact. energy: -1.289 local terms energy: -211.832955 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -562.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246493 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -160.843 Base-Backbone interact. energy: -3.765 local terms energy: -200.205535 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -540.659413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659413 (E_RNA) where: Base-Base interactions energy: -350.714 where: short stacking energy: -151.898 Base-Backbone interact. energy: -1.445 local terms energy: -188.501154 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -478.838035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.838035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.838035 (E_RNA) where: Base-Base interactions energy: -344.667 where: short stacking energy: -136.758 Base-Backbone interact. energy: -2.545 local terms energy: -131.625469 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -18.114 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -355.207950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.207950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.207950 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.779 local terms energy: -155.651362 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -13.706 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -255.461560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.461560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.461560 (E_RNA) where: Base-Base interactions energy: -120.329 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.279 local terms energy: -134.852793 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -0.824 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -280.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.421312 (E_RNA) where: Base-Base interactions energy: -161.515 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.763 local terms energy: -118.143246 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -715.973408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.973408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.973408 (E_RNA) where: Base-Base interactions energy: -478.955 where: short stacking energy: -237.067 Base-Backbone interact. energy: -0.455 local terms energy: -236.563386 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -702.639782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.639782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.639782 (E_RNA) where: Base-Base interactions energy: -474.309 where: short stacking energy: -181.414 Base-Backbone interact. energy: -1.767 local terms energy: -226.563678 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -679.310677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.310677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.310677 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -198.827 Base-Backbone interact. energy: 0.274 local terms energy: -235.838418 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -643.870606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.870606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.870606 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -185.535 Base-Backbone interact. energy: -0.097 local terms energy: -227.369057 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -60.495 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -568.062318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062318 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -187.614 Base-Backbone interact. energy: 1.469 local terms energy: -203.953379 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.643930 (E_RNA) where: Base-Base interactions energy: -340.065 where: short stacking energy: -143.668 Base-Backbone interact. energy: -2.626 local terms energy: -184.952885 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -469.188771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188771 (E_RNA) where: Base-Base interactions energy: -298.528 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.133 local terms energy: -170.527490 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -371.502032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502032 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -106.522 Base-Backbone interact. energy: -1.228 local terms energy: -145.061297 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -248.782274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.782274 (E_RNA) where: Base-Base interactions energy: -112.824 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.469 local terms energy: -135.488978 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -275.375139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.375139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.375139 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -68.539 Base-Backbone interact. energy: -1.539 local terms energy: -137.693500 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -730.439960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.439960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.439960 (E_RNA) where: Base-Base interactions energy: -507.365 where: short stacking energy: -201.760 Base-Backbone interact. energy: -1.684 local terms energy: -221.391294 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -708.717345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.717345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.717345 (E_RNA) where: Base-Base interactions energy: -464.999 where: short stacking energy: -224.475 Base-Backbone interact. energy: -0.326 local terms energy: -243.392320 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -74.233 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -674.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.946820 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -216.215 Base-Backbone interact. energy: -0.492 local terms energy: -231.730114 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -666.534304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.534304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.534304 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -198.468 Base-Backbone interact. energy: 0.592 local terms energy: -229.759273 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -64.158 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -574.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038821 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -180.674 Base-Backbone interact. energy: -1.171 local terms energy: -201.119668 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -56.243 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -547.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432852 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.687 local terms energy: -188.205753 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -27.239 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -516.126544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126544 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.503 local terms energy: -179.703588 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -388.077363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.077363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.077363 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -113.158 Base-Backbone interact. energy: 2.069 local terms energy: -149.348452 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -297.256686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.256686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256686 (E_RNA) where: Base-Base interactions energy: -148.119 where: short stacking energy: -85.248 Base-Backbone interact. energy: 2.209 local terms energy: -151.346129 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -10.046 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -231.412751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412751 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.987 local terms energy: -128.661422 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: 5.762 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -724.716337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.716337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.716337 (E_RNA) where: Base-Base interactions energy: -501.357 where: short stacking energy: -201.596 Base-Backbone interact. energy: -0.907 local terms energy: -222.452840 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -700.559058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.559058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.559058 (E_RNA) where: Base-Base interactions energy: -478.692 where: short stacking energy: -224.423 Base-Backbone interact. energy: -0.130 local terms energy: -221.737297 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -701.367809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.367809 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -208.739 Base-Backbone interact. energy: -0.700 local terms energy: -224.114659 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -666.269403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.269403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.269403 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -197.936 Base-Backbone interact. energy: -2.600 local terms energy: -233.785025 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -58.012 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -565.724439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724439 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -161.460 Base-Backbone interact. energy: 0.678 local terms energy: -185.977453 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -39.712 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -586.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263374 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.169 local terms energy: -200.158636 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -54.651 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -538.806599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806599 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -151.098 Base-Backbone interact. energy: 0.131 local terms energy: -179.260290 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -377.345534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.345534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.345534 (E_RNA) where: Base-Base interactions energy: -217.667 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.029 local terms energy: -159.648617 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -268.043370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.043370 (E_RNA) where: Base-Base interactions energy: -167.589 where: short stacking energy: -72.597 Base-Backbone interact. energy: 1.044 local terms energy: -101.498473 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: 3.363 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -191.101546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.101546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101546 (E_RNA) where: Base-Base interactions energy: -70.247 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.321 local terms energy: -120.533645 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -7.512 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -724.438174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.438174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.438174 (E_RNA) where: Base-Base interactions energy: -479.657 where: short stacking energy: -241.976 Base-Backbone interact. energy: -1.191 local terms energy: -243.589792 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -77.615 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -704.930157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.930157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.930157 (E_RNA) where: Base-Base interactions energy: -484.465 where: short stacking energy: -206.151 Base-Backbone interact. energy: -1.826 local terms energy: -218.638939 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -694.668593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.668593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.668593 (E_RNA) where: Base-Base interactions energy: -462.016 where: short stacking energy: -214.091 Base-Backbone interact. energy: 0.886 local terms energy: -233.538501 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -33.782 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -638.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.613716 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -198.846 Base-Backbone interact. energy: -1.397 local terms energy: -206.575626 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -576.893529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893529 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -162.419 Base-Backbone interact. energy: -2.192 local terms energy: -194.743526 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -566.132242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132242 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -159.842 Base-Backbone interact. energy: -1.796 local terms energy: -187.267025 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -22.130 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -503.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488045 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.888 local terms energy: -166.185556 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -23.279 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -340.468985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.468985 (E_RNA) where: Base-Base interactions energy: -201.327 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.314 local terms energy: -138.827589 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -264.855150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.855150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.855150 (E_RNA) where: Base-Base interactions energy: -129.461 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.047 local terms energy: -135.346514 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -189.997015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.997015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.997015 (E_RNA) where: Base-Base interactions energy: -78.969 where: short stacking energy: -47.246 Base-Backbone interact. energy: -1.116 local terms energy: -109.912685 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -727.595639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.595639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.595639 (E_RNA) where: Base-Base interactions energy: -476.822 where: short stacking energy: -223.525 Base-Backbone interact. energy: -0.664 local terms energy: -250.109842 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -717.490161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.490161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.490161 (E_RNA) where: Base-Base interactions energy: -469.882 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.517 local terms energy: -246.090456 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -32.516 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -669.565229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.565229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.565229 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -185.778 Base-Backbone interact. energy: -0.976 local terms energy: -223.789779 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -57.993 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -649.611890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.611890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.611890 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -193.759 Base-Backbone interact. energy: -1.071 local terms energy: -213.178256 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -56.508 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.968654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968654 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -177.144 Base-Backbone interact. energy: 0.067 local terms energy: -204.217944 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -535.893783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893783 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -158.225 Base-Backbone interact. energy: -1.989 local terms energy: -182.007640 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -42.228 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -513.634432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.634432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634432 (E_RNA) where: Base-Base interactions energy: -342.511 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.717 local terms energy: -170.406240 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -327.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.451264 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.257 local terms energy: -137.605722 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -318.410120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.410120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.410120 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -95.001 Base-Backbone interact. energy: 0.947 local terms energy: -138.603580 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -12.502 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: 127 Temperature: 1.350000 Total energy: -197.535403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.535403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.535403 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -55.610 Base-Backbone interact. energy: -1.124 local terms energy: -128.149148 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -1.932 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: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -727.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.181391 (E_RNA) where: Base-Base interactions energy: -493.038 where: short stacking energy: -240.963 Base-Backbone interact. energy: -1.528 local terms energy: -232.615411 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -75.386 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -705.197578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.197578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.197578 (E_RNA) where: Base-Base interactions energy: -468.969 where: short stacking energy: -220.849 Base-Backbone interact. energy: -4.137 local terms energy: -232.090689 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -65.614 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -664.025539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.025539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.025539 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -201.329 Base-Backbone interact. energy: -0.070 local terms energy: -217.022072 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -33.142 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -659.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.754617 (E_RNA) where: Base-Base interactions energy: -460.175 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.333 local terms energy: -199.246633 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -55.227 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -552.968800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968800 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -162.285 Base-Backbone interact. energy: -1.044 local terms energy: -165.436806 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -523.053787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053787 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -154.318 Base-Backbone interact. energy: -1.420 local terms energy: -178.290232 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -518.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.791280 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -147.814 Base-Backbone interact. energy: 2.304 local terms energy: -165.542516 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -28.467 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -394.945998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.945998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945998 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.436 local terms energy: -149.227017 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -24.758 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -202.708346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.708346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.708346 (E_RNA) where: Base-Base interactions energy: -82.444 where: short stacking energy: -77.011 Base-Backbone interact. energy: 0.089 local terms energy: -120.353422 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -242.375551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.375551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.375551 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.490 local terms energy: -112.897797 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -719.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.371560 (E_RNA) where: Base-Base interactions energy: -481.943 where: short stacking energy: -241.237 Base-Backbone interact. energy: -1.196 local terms energy: -236.232003 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -688.021716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.021716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.021716 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -214.370 Base-Backbone interact. energy: -3.258 local terms energy: -233.471188 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -666.258434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.258434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258434 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -190.883 Base-Backbone interact. energy: -0.465 local terms energy: -218.776166 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -55.519 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -671.298684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.298684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.298684 (E_RNA) where: Base-Base interactions energy: -464.623 where: short stacking energy: -185.482 Base-Backbone interact. energy: -0.775 local terms energy: -205.901283 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -28.585 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -576.877607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877607 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -172.180 Base-Backbone interact. energy: 0.820 local terms energy: -193.124799 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -543.327016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327016 (E_RNA) where: Base-Base interactions energy: -359.452 where: short stacking energy: -155.502 Base-Backbone interact. energy: -1.389 local terms energy: -182.485681 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -498.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618262 (E_RNA) where: Base-Base interactions energy: -331.111 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.674 local terms energy: -166.833117 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -23.420 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -379.161831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.161831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.161831 (E_RNA) where: Base-Base interactions energy: -235.046 where: short stacking energy: -120.731 Base-Backbone interact. energy: -1.306 local terms energy: -142.809374 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -235.328650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.328650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.328650 (E_RNA) where: Base-Base interactions energy: -115.262 where: short stacking energy: -55.347 Base-Backbone interact. energy: 0.694 local terms energy: -120.760982 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -0.586 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: 129 Temperature: 1.350000 Total energy: -195.391227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391227 (E_RNA) where: Base-Base interactions energy: -59.630 where: short stacking energy: -55.079 Base-Backbone interact. energy: 0.667 local terms energy: -136.427955 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -0.916 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -712.588775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.588775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.588775 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -231.094 Base-Backbone interact. energy: 1.386 local terms energy: -238.788449 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -62.632 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: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -705.535688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.535688 (E_RNA) where: Base-Base interactions energy: -470.666 where: short stacking energy: -231.098 Base-Backbone interact. energy: -0.143 local terms energy: -234.726965 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -677.519496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.519496 (E_RNA) where: Base-Base interactions energy: -483.011 where: short stacking energy: -188.970 Base-Backbone interact. energy: -1.946 local terms energy: -192.562222 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -675.082373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.082373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.082373 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -204.722 Base-Backbone interact. energy: -0.344 local terms energy: -224.635351 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -554.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994543 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -162.086 Base-Backbone interact. energy: 0.322 local terms energy: -199.775813 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -550.754104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754104 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.531 local terms energy: -179.808809 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -514.935369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.935369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935369 (E_RNA) where: Base-Base interactions energy: -338.281 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.982 local terms energy: -175.672066 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -380.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.639516 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -107.516 Base-Backbone interact. energy: -1.755 local terms energy: -137.793245 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -225.719784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.719784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719784 (E_RNA) where: Base-Base interactions energy: -85.910 where: short stacking energy: -55.022 Base-Backbone interact. energy: -1.054 local terms energy: -138.755443 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -7.363 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -189.352495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.352495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.352495 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -52.456 Base-Backbone interact. energy: -1.001 local terms energy: -124.488401 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -0.863 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -717.666365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.666365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.666365 (E_RNA) where: Base-Base interactions energy: -472.154 where: short stacking energy: -210.339 Base-Backbone interact. energy: -3.339 local terms energy: -242.172932 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -706.438615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438615 (E_RNA) where: Base-Base interactions energy: -486.775 where: short stacking energy: -206.447 Base-Backbone interact. energy: -0.607 local terms energy: -219.056379 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -697.551773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.551773 (E_RNA) where: Base-Base interactions energy: -471.533 where: short stacking energy: -229.019 Base-Backbone interact. energy: 0.236 local terms energy: -226.254634 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -641.813494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.813494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813494 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -190.497 Base-Backbone interact. energy: -1.617 local terms energy: -212.650423 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -53.327 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -566.961590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961590 (E_RNA) where: Base-Base interactions energy: -367.728 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.839 local terms energy: -198.394475 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -549.876034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876034 (E_RNA) where: Base-Base interactions energy: -351.213 where: short stacking energy: -142.805 Base-Backbone interact. energy: 0.101 local terms energy: -198.763982 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -489.329040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329040 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -145.255 Base-Backbone interact. energy: -2.393 local terms energy: -158.435646 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -34.963 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -409.645349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.645349 (E_RNA) where: Base-Base interactions energy: -242.970 where: short stacking energy: -111.586 Base-Backbone interact. energy: -1.677 local terms energy: -164.997799 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -211.461290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.461290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.461290 (E_RNA) where: Base-Base interactions energy: -81.595 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.659 local terms energy: -129.206972 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -187.148519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.148519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.148519 (E_RNA) where: Base-Base interactions energy: -64.284 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.019 local terms energy: -122.845200 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -709.583275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.583275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.583275 (E_RNA) where: Base-Base interactions energy: -472.923 where: short stacking energy: -218.345 Base-Backbone interact. energy: -3.394 local terms energy: -233.267121 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -702.238661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.238661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.238661 (E_RNA) where: Base-Base interactions energy: -475.502 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.237 local terms energy: -226.500213 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -33.622 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -666.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.017043 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -209.459 Base-Backbone interact. energy: -0.891 local terms energy: -224.643446 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -634.888647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.888647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.888647 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -186.826 Base-Backbone interact. energy: -0.329 local terms energy: -206.853892 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -55.717 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -562.480665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480665 (E_RNA) where: Base-Base interactions energy: -361.460 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.828 local terms energy: -200.192699 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -43.774 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -558.081326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081326 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.221 local terms energy: -180.929541 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -516.004294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004294 (E_RNA) where: Base-Base interactions energy: -344.062 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.611 local terms energy: -171.331633 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -351.702497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702497 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -99.090 Base-Backbone interact. energy: -2.007 local terms energy: -125.634836 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -302.747361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747361 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -84.370 Base-Backbone interact. energy: 0.055 local terms energy: -140.229062 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -6.417 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -200.051409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.051409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.051409 (E_RNA) where: Base-Base interactions energy: -75.632 where: short stacking energy: -57.941 Base-Backbone interact. energy: -2.660 local terms energy: -121.759022 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -4.322 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -727.203059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.203059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203059 (E_RNA) where: Base-Base interactions energy: -484.981 where: short stacking energy: -229.832 Base-Backbone interact. energy: -0.200 local terms energy: -242.021758 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -688.905955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.905955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.905955 (E_RNA) where: Base-Base interactions energy: -470.907 where: short stacking energy: -185.201 Base-Backbone interact. energy: 1.377 local terms energy: -219.376092 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -660.616640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.616640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.616640 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -195.273 Base-Backbone interact. energy: -0.767 local terms energy: -225.535736 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -655.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.699666 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.313 local terms energy: -201.546878 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -543.945933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945933 (E_RNA) where: Base-Base interactions energy: -353.531 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.470 local terms energy: -189.945120 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -542.857601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857601 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -154.063 Base-Backbone interact. energy: -1.407 local terms energy: -179.001471 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -531.320674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.320674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320674 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -146.799 Base-Backbone interact. energy: 0.415 local terms energy: -188.726073 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -335.761782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.761782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.761782 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -100.622 Base-Backbone interact. energy: -1.592 local terms energy: -136.544459 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -13.328 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -400.721036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721036 (E_RNA) where: Base-Base interactions energy: -252.643 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.227 local terms energy: -147.850889 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -25.806 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -197.766355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.766355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.766355 (E_RNA) where: Base-Base interactions energy: -74.389 where: short stacking energy: -73.421 Base-Backbone interact. energy: 1.053 local terms energy: -124.429993 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -3.775 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -716.005731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.005731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.005731 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -236.329 Base-Backbone interact. energy: -1.370 local terms energy: -239.700745 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -698.087454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.087454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.087454 (E_RNA) where: Base-Base interactions energy: -484.914 where: short stacking energy: -214.654 Base-Backbone interact. energy: -1.965 local terms energy: -211.208820 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -28.323 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -657.757525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.757525 (E_RNA) where: Base-Base interactions energy: -453.331 where: short stacking energy: -195.732 Base-Backbone interact. energy: -0.005 local terms energy: -204.420944 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -57.258 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -641.890435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.890435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.890435 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.016 local terms energy: -220.384055 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -583.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917256 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -163.650 Base-Backbone interact. energy: 1.404 local terms energy: -202.834236 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -37.667 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -542.721679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.721679 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.348 local terms energy: -196.101016 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -540.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.518842 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.229 local terms energy: -188.407931 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -45.895 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: 134 Temperature: 1.250000 Total energy: -386.213632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213632 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.957 local terms energy: -143.961949 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -391.751654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.751654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.751654 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.943 local terms energy: -147.015497 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -16.270 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.641616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.641616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.641616 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -51.454 Base-Backbone interact. energy: -1.238 local terms energy: -112.335240 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -713.735709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.735709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.735709 (E_RNA) where: Base-Base interactions energy: -461.180 where: short stacking energy: -222.948 Base-Backbone interact. energy: -1.098 local terms energy: -251.457281 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -698.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.615859 (E_RNA) where: Base-Base interactions energy: -475.679 where: short stacking energy: -206.073 Base-Backbone interact. energy: -1.661 local terms energy: -221.276230 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -678.460849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.460849 (E_RNA) where: Base-Base interactions energy: -456.233 where: short stacking energy: -205.405 Base-Backbone interact. energy: -0.349 local terms energy: -221.879552 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -598.876016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876016 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -169.379 Base-Backbone interact. energy: -2.863 local terms energy: -212.379317 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -583.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174298 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -187.343 Base-Backbone interact. energy: -0.639 local terms energy: -198.342198 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -552.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845569 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -164.506 Base-Backbone interact. energy: 5.392 local terms energy: -182.542840 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -26.923 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.581005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581005 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -141.367 Base-Backbone interact. energy: 0.480 local terms energy: -191.593207 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -46.722 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -375.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073726 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -114.827 Base-Backbone interact. energy: 0.096 local terms energy: -138.739344 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -19.633 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -317.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.750511 (E_RNA) where: Base-Base interactions energy: -183.971 where: short stacking energy: -81.453 Base-Backbone interact. energy: 0.332 local terms energy: -134.110857 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -175.298472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.298472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.298472 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.823 local terms energy: -118.655946 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -8.713 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -728.556453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.556453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.556453 (E_RNA) where: Base-Base interactions energy: -504.414 where: short stacking energy: -217.606 Base-Backbone interact. energy: 0.035 local terms energy: -224.178351 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -722.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.378472 (E_RNA) where: Base-Base interactions energy: -488.723 where: short stacking energy: -232.141 Base-Backbone interact. energy: 0.647 local terms energy: -234.302609 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -672.956695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.956695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.956695 (E_RNA) where: Base-Base interactions energy: -458.859 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.469 local terms energy: -213.628740 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -52.049 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.309071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309071 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.138 local terms energy: -200.878231 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -582.775327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775327 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.562 local terms energy: -201.209371 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -548.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175614 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -164.885 Base-Backbone interact. energy: 3.035 local terms energy: -188.193970 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.222 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: 136 Temperature: 1.200000 Total energy: -502.512076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.512076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512076 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -167.290 Base-Backbone interact. energy: -1.251 local terms energy: -173.067125 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -389.347516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.347516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.347516 (E_RNA) where: Base-Base interactions energy: -227.983 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.829 local terms energy: -160.535941 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -256.720822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.720822 (E_RNA) where: Base-Base interactions energy: -118.072 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.540 local terms energy: -138.108726 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -2.964 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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -200.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.168453 (E_RNA) where: Base-Base interactions energy: -81.886 where: short stacking energy: -57.262 Base-Backbone interact. energy: 1.386 local terms energy: -119.668192 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -721.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.136792 (E_RNA) where: Base-Base interactions energy: -487.104 where: short stacking energy: -205.367 Base-Backbone interact. energy: -1.515 local terms energy: -232.517686 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -693.925853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.925853 (E_RNA) where: Base-Base interactions energy: -459.611 where: short stacking energy: -209.659 Base-Backbone interact. energy: -2.342 local terms energy: -231.973394 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -676.263188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.263188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.263188 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -204.722 Base-Backbone interact. energy: -0.806 local terms energy: -204.335586 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.186761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186761 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -181.292 Base-Backbone interact. energy: 2.765 local terms energy: -197.377505 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -51.557 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -558.990574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990574 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -172.509 Base-Backbone interact. energy: -1.229 local terms energy: -198.606506 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -28.767 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.320178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320178 (E_RNA) where: Base-Base interactions energy: -360.192 where: short stacking energy: -160.111 Base-Backbone interact. energy: 0.707 local terms energy: -181.834978 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -477.097480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.097480 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -140.478 Base-Backbone interact. energy: 1.545 local terms energy: -162.839409 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -36.618 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -391.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.607493 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -123.765 Base-Backbone interact. energy: -0.399 local terms energy: -146.126456 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -270.171741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.171741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.171741 (E_RNA) where: Base-Base interactions energy: -136.347 where: short stacking energy: -77.432 Base-Backbone interact. energy: 0.970 local terms energy: -134.794330 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -195.645240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.645240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.645240 (E_RNA) where: Base-Base interactions energy: -69.084 where: short stacking energy: -53.876 Base-Backbone interact. energy: -1.931 local terms energy: -124.630341 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -710.880691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.880691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.880691 (E_RNA) where: Base-Base interactions energy: -472.971 where: short stacking energy: -218.101 Base-Backbone interact. energy: -0.962 local terms energy: -236.947939 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -690.760325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.760325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.760325 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -184.105 Base-Backbone interact. energy: -1.827 local terms energy: -212.205027 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -48.922 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -666.160841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.160841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.160841 (E_RNA) where: Base-Base interactions energy: -463.748 where: short stacking energy: -203.738 Base-Backbone interact. energy: -0.724 local terms energy: -201.689479 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -585.930234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930234 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.237 local terms energy: -209.093648 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.718 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -559.705096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705096 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.614 local terms energy: -197.635025 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -575.061522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061522 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -162.778 Base-Backbone interact. energy: -2.954 local terms energy: -186.254811 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -504.931590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931590 (E_RNA) where: Base-Base interactions energy: -306.694 where: short stacking energy: -136.975 Base-Backbone interact. energy: 1.074 local terms energy: -199.312164 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -392.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.913516 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.281 local terms energy: -158.974057 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -20.505 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -276.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480084 (E_RNA) where: Base-Base interactions energy: -133.958 where: short stacking energy: -76.291 Base-Backbone interact. energy: 8.070 local terms energy: -150.592598 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -3.141 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: 138 Temperature: 1.350000 Total energy: -192.908980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.908980 (E_RNA) where: Base-Base interactions energy: -79.439 where: short stacking energy: -70.691 Base-Backbone interact. energy: 0.746 local terms energy: -114.216289 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: 1.068 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -712.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.825685 (E_RNA) where: Base-Base interactions energy: -478.908 where: short stacking energy: -229.352 Base-Backbone interact. energy: -0.110 local terms energy: -233.808175 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -68.507 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -717.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.209555 (E_RNA) where: Base-Base interactions energy: -492.535 where: short stacking energy: -202.901 Base-Backbone interact. energy: -1.681 local terms energy: -222.993360 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -690.775284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.775284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.775284 (E_RNA) where: Base-Base interactions energy: -481.109 where: short stacking energy: -207.619 Base-Backbone interact. energy: -0.806 local terms energy: -208.860167 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -33.817 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -579.314075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314075 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.748 local terms energy: -191.659903 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -569.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019496 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.503 local terms energy: -183.330626 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -570.138788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138788 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -159.832 Base-Backbone interact. energy: 0.106 local terms energy: -187.404356 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -43.897 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -503.205475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.205475 (E_RNA) where: Base-Base interactions energy: -349.396 where: short stacking energy: -136.162 Base-Backbone interact. energy: 4.495 local terms energy: -158.304509 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -36.807 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -278.683537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.683537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.683537 (E_RNA) where: Base-Base interactions energy: -135.037 where: short stacking energy: -94.592 Base-Backbone interact. energy: 0.490 local terms energy: -144.135888 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -335.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.115191 (E_RNA) where: Base-Base interactions energy: -196.146 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.197 local terms energy: -138.772140 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -195.066830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066830 (E_RNA) where: Base-Base interactions energy: -86.793 where: short stacking energy: -47.965 Base-Backbone interact. energy: -2.005 local terms energy: -106.268665 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: 7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -729.806575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.806575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.806575 (E_RNA) where: Base-Base interactions energy: -510.177 where: short stacking energy: -204.648 Base-Backbone interact. energy: -0.774 local terms energy: -218.854772 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -727.003576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.003576 (E_RNA) where: Base-Base interactions energy: -480.067 where: short stacking energy: -241.815 Base-Backbone interact. energy: -0.949 local terms energy: -245.986789 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -688.912632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.912632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.912632 (E_RNA) where: Base-Base interactions energy: -474.612 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.509 local terms energy: -213.791656 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -598.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986368 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.287 local terms energy: -202.594994 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -52.742 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -564.853730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853730 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.581 local terms energy: -186.485615 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -543.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867935 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -148.548 Base-Backbone interact. energy: 0.015 local terms energy: -190.517341 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.198 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -467.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.409161 (E_RNA) where: Base-Base interactions energy: -278.372 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.526 local terms energy: -188.511237 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -339.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.979995 (E_RNA) where: Base-Base interactions energy: -182.727 where: short stacking energy: -96.693 Base-Backbone interact. energy: 2.397 local terms energy: -159.649731 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -25.783 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -319.915995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915995 (E_RNA) where: Base-Base interactions energy: -189.098 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.709 local terms energy: -130.109486 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -190.291099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.291099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.291099 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.624 local terms energy: -121.151664 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -5.271 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -697.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.809873 (E_RNA) where: Base-Base interactions energy: -480.036 where: short stacking energy: -202.928 Base-Backbone interact. energy: 0.043 local terms energy: -217.817263 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -717.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.082097 (E_RNA) where: Base-Base interactions energy: -483.273 where: short stacking energy: -222.018 Base-Backbone interact. energy: -0.964 local terms energy: -232.845125 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -704.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.879346 (E_RNA) where: Base-Base interactions energy: -482.917 where: short stacking energy: -207.902 Base-Backbone interact. energy: -1.399 local terms energy: -220.563734 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -60.496 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -603.552408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552408 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -171.524 Base-Backbone interact. energy: -1.090 local terms energy: -225.498664 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -54.698 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: 141 Temperature: 1.100000 Total energy: -571.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049211 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -182.104 Base-Backbone interact. energy: 1.915 local terms energy: -193.113091 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -539.285604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285604 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -149.220 Base-Backbone interact. energy: -1.357 local terms energy: -175.883117 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.616 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -452.261609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261609 (E_RNA) where: Base-Base interactions energy: -281.123 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.370 local terms energy: -170.768620 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -335.756452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.756452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.756452 (E_RNA) where: Base-Base interactions energy: -179.438 where: short stacking energy: -85.082 Base-Backbone interact. energy: -1.805 local terms energy: -154.513464 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -326.937049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.937049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.937049 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -89.738 Base-Backbone interact. energy: 0.035 local terms energy: -151.851481 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -188.752010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.752010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.752010 (E_RNA) where: Base-Base interactions energy: -61.479 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.949 local terms energy: -126.323791 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -726.889952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.889952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.889952 (E_RNA) where: Base-Base interactions energy: -503.129 where: short stacking energy: -210.742 Base-Backbone interact. energy: -1.936 local terms energy: -221.825795 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -705.505673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.505673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.505673 (E_RNA) where: Base-Base interactions energy: -474.440 where: short stacking energy: -212.142 Base-Backbone interact. energy: 0.811 local terms energy: -231.877330 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -673.919377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.919377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.919377 (E_RNA) where: Base-Base interactions energy: -473.751 where: short stacking energy: -210.518 Base-Backbone interact. energy: -1.095 local terms energy: -199.073680 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -22.050 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -616.187737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187737 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -191.793 Base-Backbone interact. energy: -0.657 local terms energy: -208.548078 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -55.202 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -588.849499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849499 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -177.506 Base-Backbone interact. energy: -0.318 local terms energy: -205.114369 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -519.669682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.669682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669682 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -142.817 Base-Backbone interact. energy: -1.164 local terms energy: -178.274415 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -29.327 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -425.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786828 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.331 local terms energy: -169.460994 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -319.099884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.099884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099884 (E_RNA) where: Base-Base interactions energy: -185.759 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.274 local terms energy: -133.066740 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -318.463168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463168 (E_RNA) where: Base-Base interactions energy: -195.152 where: short stacking energy: -74.883 Base-Backbone interact. energy: 1.642 local terms energy: -124.953610 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -190.473758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.473758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473758 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -60.032 Base-Backbone interact. energy: -1.057 local terms energy: -124.945902 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: 10.173 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -720.100688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.100688 (E_RNA) where: Base-Base interactions energy: -497.911 where: short stacking energy: -215.133 Base-Backbone interact. energy: -1.020 local terms energy: -221.169725 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -50.653 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -716.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.041566 (E_RNA) where: Base-Base interactions energy: -478.124 where: short stacking energy: -222.758 Base-Backbone interact. energy: -1.020 local terms energy: -236.897195 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -662.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.688249 (E_RNA) where: Base-Base interactions energy: -452.317 where: short stacking energy: -202.229 Base-Backbone interact. energy: -1.342 local terms energy: -209.028662 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -50.056 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -583.484901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484901 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.199 local terms energy: -198.535423 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -574.468511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468511 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -161.621 Base-Backbone interact. energy: 1.440 local terms energy: -193.590460 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -524.288901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288901 (E_RNA) where: Base-Base interactions energy: -336.650 where: short stacking energy: -147.975 Base-Backbone interact. energy: 0.007 local terms energy: -187.646047 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -410.707842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.707842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.707842 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -111.992 Base-Backbone interact. energy: 0.412 local terms energy: -160.145377 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -12.005 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -315.441630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.441630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.441630 (E_RNA) where: Base-Base interactions energy: -176.058 where: short stacking energy: -88.459 Base-Backbone interact. energy: -2.242 local terms energy: -137.140891 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -309.517394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.517394 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -86.516 Base-Backbone interact. energy: -1.160 local terms energy: -136.535163 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -203.760663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.760663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.760663 (E_RNA) where: Base-Base interactions energy: -79.855 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.808 local terms energy: -123.097166 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: 8.238 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -722.053027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.053027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.053027 (E_RNA) where: Base-Base interactions energy: -511.016 where: short stacking energy: -205.275 Base-Backbone interact. energy: -2.330 local terms energy: -208.707167 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -44.655 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -708.147383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.147383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.147383 (E_RNA) where: Base-Base interactions energy: -483.093 where: short stacking energy: -223.129 Base-Backbone interact. energy: -1.219 local terms energy: -223.834925 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -659.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.635707 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -187.032 Base-Backbone interact. energy: 2.551 local terms energy: -208.810037 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -48.008 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -600.766754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766754 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -187.703 Base-Backbone interact. energy: -1.558 local terms energy: -211.663798 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -567.040624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040624 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -162.601 Base-Backbone interact. energy: 1.081 local terms energy: -206.033598 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -501.223890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.223890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223890 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.754 local terms energy: -164.480035 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -28.935 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -399.324204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.324204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.324204 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -102.710 Base-Backbone interact. energy: 1.147 local terms energy: -154.722764 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -11.774 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -353.512135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.512135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.512135 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.523 local terms energy: -172.727326 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -273.830590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830590 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.578 local terms energy: -129.487911 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -6.567 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -185.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.674614 (E_RNA) where: Base-Base interactions energy: -86.988 where: short stacking energy: -49.975 Base-Backbone interact. energy: -1.070 local terms energy: -97.616190 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: 10.657 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -710.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.062657 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -207.830 Base-Backbone interact. energy: -4.408 local terms energy: -225.234869 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -709.376629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.376629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.376629 (E_RNA) where: Base-Base interactions energy: -468.925 where: short stacking energy: -216.871 Base-Backbone interact. energy: -1.129 local terms energy: -239.322270 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -63.607 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -647.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.240420 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -183.302 Base-Backbone interact. energy: -1.540 local terms energy: -205.982493 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -624.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.677695 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -191.766 Base-Backbone interact. energy: -0.143 local terms energy: -219.571041 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -563.309391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.309391 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -157.121 Base-Backbone interact. energy: 1.141 local terms energy: -191.917606 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -519.255008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255008 (E_RNA) where: Base-Base interactions energy: -347.960 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.583 local terms energy: -170.712298 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -394.194530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194530 (E_RNA) where: Base-Base interactions energy: -234.553 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.276 local terms energy: -159.365545 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -366.743549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743549 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -102.853 Base-Backbone interact. energy: 1.536 local terms energy: -141.640187 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -301.054982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.054982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054982 (E_RNA) where: Base-Base interactions energy: -157.216 where: short stacking energy: -100.876 Base-Backbone interact. energy: 1.172 local terms energy: -145.011414 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -187.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.871664 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -64.690 Base-Backbone interact. energy: -0.772 local terms energy: -106.933699 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -713.804704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.804704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.804704 (E_RNA) where: Base-Base interactions energy: -485.627 where: short stacking energy: -196.001 Base-Backbone interact. energy: -0.161 local terms energy: -228.015883 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -713.916509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.916509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.916509 (E_RNA) where: Base-Base interactions energy: -469.365 where: short stacking energy: -215.637 Base-Backbone interact. energy: -2.879 local terms energy: -241.673033 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -28.429 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -644.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422948 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -189.496 Base-Backbone interact. energy: -0.475 local terms energy: -216.363314 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -624.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.300744 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -193.918 Base-Backbone interact. energy: -0.031 local terms energy: -218.451392 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -592.113967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113967 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -160.410 Base-Backbone interact. energy: 0.191 local terms energy: -192.563718 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.953 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -588.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511570 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -178.123 Base-Backbone interact. energy: 2.266 local terms energy: -200.210690 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -408.560750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.560750 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -120.062 Base-Backbone interact. energy: 0.362 local terms energy: -168.227212 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -17.285 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -376.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945245 (E_RNA) where: Base-Base interactions energy: -227.885 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.711 local terms energy: -148.349384 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -273.673311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.673311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.673311 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -83.225 Base-Backbone interact. energy: -1.005 local terms energy: -126.711272 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -0.194 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -207.333423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333423 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -56.220 Base-Backbone interact. energy: 1.471 local terms energy: -136.487462 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -716.259401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.259401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.259401 (E_RNA) where: Base-Base interactions energy: -503.447 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.670 local terms energy: -212.142856 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.497 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -700.329302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.329302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.329302 (E_RNA) where: Base-Base interactions energy: -472.113 where: short stacking energy: -219.354 Base-Backbone interact. energy: -1.157 local terms energy: -227.059869 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -653.460249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.460249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.460249 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -191.317 Base-Backbone interact. energy: -1.031 local terms energy: -216.535560 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -598.510206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510206 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -156.590 Base-Backbone interact. energy: -1.111 local terms energy: -197.012483 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -577.059118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059118 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -169.245 Base-Backbone interact. energy: -1.354 local terms energy: -206.829468 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -566.472139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472139 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.199 local terms energy: -176.566512 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.283 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -344.727608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.727608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.727608 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.621 local terms energy: -137.126434 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -19.543 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -369.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.292826 (E_RNA) where: Base-Base interactions energy: -225.496 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.972 local terms energy: -142.824324 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -254.212717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.212717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.212717 (E_RNA) where: Base-Base interactions energy: -133.668 where: short stacking energy: -87.230 Base-Backbone interact. energy: -1.377 local terms energy: -119.167036 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -190.150550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.150550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150550 (E_RNA) where: Base-Base interactions energy: -51.930 where: short stacking energy: -47.794 Base-Backbone interact. energy: 0.042 local terms energy: -138.262439 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: 1.713 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -716.012502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.012502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.012502 (E_RNA) where: Base-Base interactions energy: -490.376 where: short stacking energy: -203.003 Base-Backbone interact. energy: -2.070 local terms energy: -223.566883 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -707.129975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.129975 (E_RNA) where: Base-Base interactions energy: -474.397 where: short stacking energy: -219.670 Base-Backbone interact. energy: -1.239 local terms energy: -231.493752 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -65.478 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -657.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.272592 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -192.906 Base-Backbone interact. energy: -1.733 local terms energy: -216.425558 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -53.585 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -578.645787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645787 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -166.325 Base-Backbone interact. energy: -1.218 local terms energy: -200.838299 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.542 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -593.511750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511750 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -161.930 Base-Backbone interact. energy: 0.756 local terms energy: -212.174627 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -555.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512439 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.995 local terms energy: -185.563936 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -412.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581942 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.824 local terms energy: -170.462171 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -283.463688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463688 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.723 local terms energy: -143.967632 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -5.718 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -259.847719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.847719 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -70.038 Base-Backbone interact. energy: -2.127 local terms energy: -110.909395 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -4.986 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -183.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752595 (E_RNA) where: Base-Base interactions energy: -55.521 where: short stacking energy: -44.084 Base-Backbone interact. energy: -1.814 local terms energy: -126.417286 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -712.624894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.624894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.624894 (E_RNA) where: Base-Base interactions energy: -491.096 where: short stacking energy: -203.629 Base-Backbone interact. energy: -1.474 local terms energy: -220.054911 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -705.830542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.830542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.830542 (E_RNA) where: Base-Base interactions energy: -470.258 where: short stacking energy: -215.604 Base-Backbone interact. energy: 0.459 local terms energy: -236.031346 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -648.977626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.977626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.977626 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -194.208 Base-Backbone interact. energy: -0.773 local terms energy: -208.556406 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -52.422 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -592.432634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432634 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -186.880 Base-Backbone interact. energy: -0.206 local terms energy: -213.091740 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.974608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974608 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.232 local terms energy: -207.484952 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -579.572835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572835 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.623 local terms energy: -193.395659 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -394.480955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.480955 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -122.750 Base-Backbone interact. energy: -1.197 local terms energy: -163.472637 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -288.350461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.350461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.350461 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -88.791 Base-Backbone interact. energy: -1.716 local terms energy: -137.384521 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -294.294630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.294630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.294630 (E_RNA) where: Base-Base interactions energy: -150.650 where: short stacking energy: -90.283 Base-Backbone interact. energy: -0.294 local terms energy: -143.350444 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -203.501179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501179 (E_RNA) where: Base-Base interactions energy: -86.828 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.285 local terms energy: -116.387681 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -728.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.792629 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -204.849 Base-Backbone interact. energy: -2.086 local terms energy: -228.982161 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -694.168097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.168097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.168097 (E_RNA) where: Base-Base interactions energy: -471.708 where: short stacking energy: -215.116 Base-Backbone interact. energy: -3.037 local terms energy: -219.422607 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -26.986 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -649.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.418134 (E_RNA) where: Base-Base interactions energy: -459.789 where: short stacking energy: -185.066 Base-Backbone interact. energy: 1.887 local terms energy: -191.516470 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -567.446661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446661 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -168.374 Base-Backbone interact. energy: 1.478 local terms energy: -199.245223 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -563.585677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585677 (E_RNA) where: Base-Base interactions energy: -360.473 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.813 local terms energy: -202.300214 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -547.475639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475639 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -152.141 Base-Backbone interact. energy: 2.316 local terms energy: -208.818881 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -380.056186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.056186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.056186 (E_RNA) where: Base-Base interactions energy: -225.280 where: short stacking energy: -111.880 Base-Backbone interact. energy: 0.729 local terms energy: -155.505567 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -267.686277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.686277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686277 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -74.562 Base-Backbone interact. energy: -3.426 local terms energy: -130.856563 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -269.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.821119 (E_RNA) where: Base-Base interactions energy: -140.247 where: short stacking energy: -68.563 Base-Backbone interact. energy: 1.543 local terms energy: -131.117987 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -12.225 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: 150 Temperature: 1.350000 Total energy: -195.510129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.510129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.510129 (E_RNA) where: Base-Base interactions energy: -94.262 where: short stacking energy: -71.082 Base-Backbone interact. energy: 0.606 local terms energy: -101.854160 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -727.911777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.911777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911777 (E_RNA) where: Base-Base interactions energy: -515.852 where: short stacking energy: -211.440 Base-Backbone interact. energy: 2.116 local terms energy: -214.176493 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -691.407922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.407922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.407922 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -209.813 Base-Backbone interact. energy: -0.364 local terms energy: -229.083130 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -657.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.284375 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -199.809 Base-Backbone interact. energy: -1.006 local terms energy: -205.157186 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -52.600 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -602.570409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570409 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -182.484 Base-Backbone interact. energy: -0.741 local terms energy: -207.484409 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -563.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118446 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.870 local terms energy: -189.190993 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -551.811630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811630 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -177.331 Base-Backbone interact. energy: 0.929 local terms energy: -184.531087 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -404.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090778 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -115.000 Base-Backbone interact. energy: -1.731 local terms energy: -160.328842 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -328.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.444703 (E_RNA) where: Base-Base interactions energy: -184.823 where: short stacking energy: -106.832 Base-Backbone interact. energy: -1.681 local terms energy: -141.940764 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -213.701540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.701540 (E_RNA) where: Base-Base interactions energy: -87.890 where: short stacking energy: -61.091 Base-Backbone interact. energy: 0.475 local terms energy: -126.285976 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -193.586500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.586500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.586500 (E_RNA) where: Base-Base interactions energy: -73.000 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.423 local terms energy: -120.163273 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -734.780374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.780374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.780374 (E_RNA) where: Base-Base interactions energy: -496.975 where: short stacking energy: -207.422 Base-Backbone interact. energy: -0.747 local terms energy: -237.058887 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -38.520 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -694.098458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.098458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.098458 (E_RNA) where: Base-Base interactions energy: -458.981 where: short stacking energy: -197.857 Base-Backbone interact. energy: -1.531 local terms energy: -233.586074 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -649.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.634096 (E_RNA) where: Base-Base interactions energy: -454.043 where: short stacking energy: -202.030 Base-Backbone interact. energy: -1.058 local terms energy: -194.532939 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -599.514145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514145 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -184.977 Base-Backbone interact. energy: -0.268 local terms energy: -219.461910 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -56.223 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -581.927325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927325 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.578 local terms energy: -199.559445 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -44.138 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -565.917870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917870 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.899 local terms energy: -179.913914 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -357.313011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313011 (E_RNA) where: Base-Base interactions energy: -198.470 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.618 local terms energy: -158.225187 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -21.031 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -325.307465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.307465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.307465 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -117.196 Base-Backbone interact. energy: -1.010 local terms energy: -154.848092 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -192.968328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.968328 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.673 local terms energy: -118.591470 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: 5.802 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -189.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.708181 (E_RNA) where: Base-Base interactions energy: -82.325 where: short stacking energy: -29.955 Base-Backbone interact. energy: 0.525 local terms energy: -107.908475 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 15.808 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -721.559247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.559247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.559247 (E_RNA) where: Base-Base interactions energy: -501.134 where: short stacking energy: -199.933 Base-Backbone interact. energy: 0.411 local terms energy: -220.836735 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -53.306 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -701.829310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.829310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.829310 (E_RNA) where: Base-Base interactions energy: -470.450 where: short stacking energy: -208.804 Base-Backbone interact. energy: -2.552 local terms energy: -228.827116 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -660.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.556163 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -193.388 Base-Backbone interact. energy: -0.747 local terms energy: -212.408140 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -589.089284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089284 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.536 local terms energy: -201.217546 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -558.301811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301811 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -162.149 Base-Backbone interact. energy: -1.969 local terms energy: -180.255789 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -24.767 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -543.145351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145351 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.158 local terms energy: -185.075327 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -386.289894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289894 (E_RNA) where: Base-Base interactions energy: -226.463 where: short stacking energy: -117.785 Base-Backbone interact. energy: -3.055 local terms energy: -156.772605 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -301.723790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.723790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.723790 (E_RNA) where: Base-Base interactions energy: -162.170 where: short stacking energy: -93.629 Base-Backbone interact. energy: -1.670 local terms energy: -137.884162 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -200.695776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.695776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.695776 (E_RNA) where: Base-Base interactions energy: -77.091 where: short stacking energy: -71.632 Base-Backbone interact. energy: -0.535 local terms energy: -123.069346 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: 4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -208.188366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.188366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.188366 (E_RNA) where: Base-Base interactions energy: -90.023 where: short stacking energy: -50.373 Base-Backbone interact. energy: 0.821 local terms energy: -118.986447 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: 9.317 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -715.125656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.125656 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -203.687 Base-Backbone interact. energy: -1.100 local terms energy: -206.012674 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -55.769 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -696.585015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.585015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.585015 (E_RNA) where: Base-Base interactions energy: -469.448 where: short stacking energy: -204.144 Base-Backbone interact. energy: -4.624 local terms energy: -222.512928 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -33.357 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -663.956954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.956954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.956954 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -194.859 Base-Backbone interact. energy: -1.713 local terms energy: -214.379917 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -586.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608441 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.475 local terms energy: -198.204011 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -48.342 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -567.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096719 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.114 local terms energy: -194.289700 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -534.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433267 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.663 local terms energy: -166.994446 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.239 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -401.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.607564 (E_RNA) where: Base-Base interactions energy: -233.937 where: short stacking energy: -138.193 Base-Backbone interact. energy: -1.061 local terms energy: -166.609287 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -14.333 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -277.358299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.358299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.358299 (E_RNA) where: Base-Base interactions energy: -148.123 where: short stacking energy: -90.759 Base-Backbone interact. energy: -1.711 local terms energy: -127.523648 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -239.706407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.706407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.706407 (E_RNA) where: Base-Base interactions energy: -95.779 where: short stacking energy: -50.572 Base-Backbone interact. energy: -1.502 local terms energy: -142.425976 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -222.359294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359294 (E_RNA) where: Base-Base interactions energy: -104.106 where: short stacking energy: -51.811 Base-Backbone interact. energy: 0.223 local terms energy: -118.476359 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 9.383 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -734.180664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.180664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.180664 (E_RNA) where: Base-Base interactions energy: -496.463 where: short stacking energy: -196.018 Base-Backbone interact. energy: -1.523 local terms energy: -236.194521 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -58.565 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -711.434176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.434176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.434176 (E_RNA) where: Base-Base interactions energy: -492.583 where: short stacking energy: -228.164 Base-Backbone interact. energy: -1.784 local terms energy: -217.067270 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -676.557656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.557656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.557656 (E_RNA) where: Base-Base interactions energy: -474.774 where: short stacking energy: -208.665 Base-Backbone interact. energy: -0.093 local terms energy: -201.690259 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.526157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526157 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -168.475 Base-Backbone interact. energy: -2.159 local terms energy: -196.666507 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -30.458 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -558.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449012 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.767 local terms energy: -197.342844 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -37.479 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -531.914166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914166 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -157.840 Base-Backbone interact. energy: -1.050 local terms energy: -184.552219 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -386.717950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717950 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -112.127 Base-Backbone interact. energy: -1.859 local terms energy: -152.409246 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -280.163050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.163050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.163050 (E_RNA) where: Base-Base interactions energy: -126.262 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.308 local terms energy: -153.593397 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -8.360 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -199.423346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.423346 (E_RNA) where: Base-Base interactions energy: -73.694 where: short stacking energy: -54.781 Base-Backbone interact. energy: 0.294 local terms energy: -126.023207 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -4.593 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -234.554679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.554679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.554679 (E_RNA) where: Base-Base interactions energy: -116.947 where: short stacking energy: -63.384 Base-Backbone interact. energy: 1.617 local terms energy: -119.224961 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -744.890603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.890603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.890603 (E_RNA) where: Base-Base interactions energy: -515.140 where: short stacking energy: -207.135 Base-Backbone interact. energy: 0.886 local terms energy: -230.637076 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -59.961 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -709.686071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.686071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.686071 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -204.687 Base-Backbone interact. energy: -5.209 local terms energy: -228.168730 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -653.717533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.717533 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -186.096 Base-Backbone interact. energy: -1.082 local terms energy: -205.153032 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -580.673965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673965 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -162.040 Base-Backbone interact. energy: -2.905 local terms energy: -202.159949 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -572.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177046 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.558 local terms energy: -190.214504 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -41.296 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -550.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364519 (E_RNA) where: Base-Base interactions energy: -356.668 where: short stacking energy: -155.224 Base-Backbone interact. energy: 0.436 local terms energy: -194.132224 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -41.246 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -375.857195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857195 (E_RNA) where: Base-Base interactions energy: -227.484 where: short stacking energy: -125.129 Base-Backbone interact. energy: -1.833 local terms energy: -146.540037 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -300.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.446930 (E_RNA) where: Base-Base interactions energy: -159.431 where: short stacking energy: -76.613 Base-Backbone interact. energy: -1.016 local terms energy: -139.999063 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -288.794078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.794078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.794078 (E_RNA) where: Base-Base interactions energy: -148.646 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.721 local terms energy: -139.427301 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -187.725832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.725832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725832 (E_RNA) where: Base-Base interactions energy: -65.809 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.431 local terms energy: -121.485461 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -730.114173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.114173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.114173 (E_RNA) where: Base-Base interactions energy: -525.035 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.886 local terms energy: -204.192769 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -716.543129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.543129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.543129 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -215.546 Base-Backbone interact. energy: -0.937 local terms energy: -227.120122 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -682.691013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.691013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.691013 (E_RNA) where: Base-Base interactions energy: -469.205 where: short stacking energy: -202.513 Base-Backbone interact. energy: 0.297 local terms energy: -213.782650 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -578.881030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881030 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.564 local terms energy: -185.573542 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -553.636772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.636772 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -169.250 Base-Backbone interact. energy: 1.061 local terms energy: -181.977143 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -40.142 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -532.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864674 (E_RNA) where: Base-Base interactions energy: -348.393 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.408 local terms energy: -184.064047 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -427.686530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.686530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.686530 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.627 local terms energy: -169.167829 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -20.956 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -286.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.722076 (E_RNA) where: Base-Base interactions energy: -135.808 where: short stacking energy: -69.862 Base-Backbone interact. energy: 2.083 local terms energy: -152.996573 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -278.703113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.703113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.703113 (E_RNA) where: Base-Base interactions energy: -125.944 where: short stacking energy: -80.181 Base-Backbone interact. energy: -2.069 local terms energy: -150.690346 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -202.923665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923665 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.671 local terms energy: -126.221203 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: 0.585 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -739.504020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.504020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.504020 (E_RNA) where: Base-Base interactions energy: -519.236 where: short stacking energy: -208.197 Base-Backbone interact. energy: -0.738 local terms energy: -219.529958 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -711.147584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.147584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.147584 (E_RNA) where: Base-Base interactions energy: -476.911 where: short stacking energy: -222.753 Base-Backbone interact. energy: -1.547 local terms energy: -232.689018 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -683.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.031348 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -203.307 Base-Backbone interact. energy: -0.123 local terms energy: -228.494313 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -576.195315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195315 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.557 local terms energy: -196.583706 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -45.054 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.959363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959363 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -175.039 Base-Backbone interact. energy: -3.177 local terms energy: -205.887270 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.777 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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -523.696406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696406 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -160.147 Base-Backbone interact. energy: 1.115 local terms energy: -206.314464 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -48.417 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -415.913833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.913833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.913833 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -128.871 Base-Backbone interact. energy: -1.010 local terms energy: -157.922304 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.593 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -300.780945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.780945 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -110.830 Base-Backbone interact. energy: 1.521 local terms energy: -148.490404 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -23.169 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -292.082493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.082493 (E_RNA) where: Base-Base interactions energy: -174.940 where: short stacking energy: -92.472 Base-Backbone interact. energy: 1.028 local terms energy: -118.171327 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -6.922 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -187.737837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.737837 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.041 local terms energy: -111.741745 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: 2.805 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -728.841827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.841827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.841827 (E_RNA) where: Base-Base interactions energy: -508.996 where: short stacking energy: -210.968 Base-Backbone interact. energy: 0.294 local terms energy: -220.140056 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -25.130 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -687.370352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.370352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.370352 (E_RNA) where: Base-Base interactions energy: -448.967 where: short stacking energy: -198.719 Base-Backbone interact. energy: -0.359 local terms energy: -238.043986 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -29.863 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -673.745131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.745131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.745131 (E_RNA) where: Base-Base interactions energy: -462.566 where: short stacking energy: -198.150 Base-Backbone interact. energy: -1.612 local terms energy: -209.566450 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -624.788864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.788864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.788864 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -193.896 Base-Backbone interact. energy: -0.447 local terms energy: -213.077954 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -56.750 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -560.225915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225915 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.441 local terms energy: -181.557049 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -546.594727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594727 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -155.725 Base-Backbone interact. energy: -1.332 local terms energy: -194.425865 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -395.328548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328548 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.724 local terms energy: -163.300568 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -18.458 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: 159 Temperature: 1.250000 Total energy: -314.230477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230477 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.160 local terms energy: -146.070261 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -279.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.559577 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -87.798 Base-Backbone interact. energy: 0.637 local terms energy: -130.221092 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -198.762050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.762050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.762050 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -65.374 Base-Backbone interact. energy: 0.704 local terms energy: -127.168759 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -738.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.487155 (E_RNA) where: Base-Base interactions energy: -520.325 where: short stacking energy: -210.408 Base-Backbone interact. energy: -1.077 local terms energy: -217.085135 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -60.326 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -703.316376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.316376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316376 (E_RNA) where: Base-Base interactions energy: -476.419 where: short stacking energy: -224.447 Base-Backbone interact. energy: -0.433 local terms energy: -226.464232 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -66.461 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -671.605853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.605853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.605853 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -197.852 Base-Backbone interact. energy: -0.501 local terms energy: -221.773312 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -57.077 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -609.825711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825711 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -191.865 Base-Backbone interact. energy: 1.241 local terms energy: -219.418545 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -54.768 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.479714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479714 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.875 local terms energy: -203.735721 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.073 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -505.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555891 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -144.190 Base-Backbone interact. energy: 0.512 local terms energy: -170.899865 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -420.541815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.541815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.541815 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -126.928 Base-Backbone interact. energy: -1.603 local terms energy: -163.154558 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -309.504490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.504490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.504490 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -105.373 Base-Backbone interact. energy: 1.327 local terms energy: -134.805591 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -15.881 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -324.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.961474 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -96.964 Base-Backbone interact. energy: 1.074 local terms energy: -148.089273 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -190.502749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.502749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.502749 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.234 local terms energy: -118.451288 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -741.826369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.826369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.826369 (E_RNA) where: Base-Base interactions energy: -516.025 where: short stacking energy: -209.854 Base-Backbone interact. energy: -1.891 local terms energy: -223.909743 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -689.987262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.987262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987262 (E_RNA) where: Base-Base interactions energy: -466.406 where: short stacking energy: -219.819 Base-Backbone interact. energy: 1.591 local terms energy: -225.172098 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -680.410563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.410563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.410563 (E_RNA) where: Base-Base interactions energy: -464.782 where: short stacking energy: -201.681 Base-Backbone interact. energy: -0.932 local terms energy: -214.697233 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -56.317 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -623.999915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.999915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.999915 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -198.923 Base-Backbone interact. energy: -4.765 local terms energy: -213.736733 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -28.947 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -578.924210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924210 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.048 local terms energy: -201.968034 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -544.198606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198606 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.570 local terms energy: -184.021222 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -44.052 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -402.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179324 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -126.636 Base-Backbone interact. energy: -1.740 local terms energy: -170.646611 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -346.011634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.011634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.011634 (E_RNA) where: Base-Base interactions energy: -199.457 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.687 local terms energy: -145.867016 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -15.801 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -305.760350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.760350 (E_RNA) where: Base-Base interactions energy: -169.167 where: short stacking energy: -107.255 Base-Backbone interact. energy: 0.348 local terms energy: -136.941159 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -20.736 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -191.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341034 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.398 local terms energy: -125.659363 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 9.391 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -745.052638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.052638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.052638 (E_RNA) where: Base-Base interactions energy: -518.983 where: short stacking energy: -205.852 Base-Backbone interact. energy: -1.409 local terms energy: -224.660462 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -693.012180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.012180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.012180 (E_RNA) where: Base-Base interactions energy: -468.080 where: short stacking energy: -204.139 Base-Backbone interact. energy: -0.313 local terms energy: -224.618848 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -58.485 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -668.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.205346 (E_RNA) where: Base-Base interactions energy: -461.278 where: short stacking energy: -199.758 Base-Backbone interact. energy: -1.361 local terms energy: -205.566573 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -57.130 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -575.993764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993764 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -178.068 Base-Backbone interact. energy: -1.523 local terms energy: -181.984511 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -36.340 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -555.784978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784978 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.867 local terms energy: -187.359465 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -561.691200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691200 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.153 local terms energy: -202.475395 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -48.301 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -416.390780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.390780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.390780 (E_RNA) where: Base-Base interactions energy: -266.085 where: short stacking energy: -125.391 Base-Backbone interact. energy: 5.623 local terms energy: -155.928633 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -381.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057417 (E_RNA) where: Base-Base interactions energy: -212.373 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.831 local terms energy: -167.853848 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -305.253589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253589 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -92.679 Base-Backbone interact. energy: -1.673 local terms energy: -147.748059 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -186.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.427501 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -61.940 Base-Backbone interact. energy: -1.266 local terms energy: -113.593367 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -740.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.111063 (E_RNA) where: Base-Base interactions energy: -514.555 where: short stacking energy: -200.588 Base-Backbone interact. energy: -2.096 local terms energy: -223.459620 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -694.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734862 (E_RNA) where: Base-Base interactions energy: -468.310 where: short stacking energy: -207.884 Base-Backbone interact. energy: -0.167 local terms energy: -226.258289 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -660.468979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.468979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.468979 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -200.324 Base-Backbone interact. energy: -1.377 local terms energy: -225.086305 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -59.116 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: 163 Temperature: 1.050000 Total energy: -599.252789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252789 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.449 local terms energy: -214.954383 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -55.794 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -582.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746969 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -170.198 Base-Backbone interact. energy: -2.935 local terms energy: -206.805336 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -574.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254891 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -159.153 Base-Backbone interact. energy: -1.259 local terms energy: -191.441755 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -40.554 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -448.895302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.895302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.895302 (E_RNA) where: Base-Base interactions energy: -284.898 where: short stacking energy: -128.366 Base-Backbone interact. energy: -1.184 local terms energy: -162.813482 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -319.538157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.538157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.538157 (E_RNA) where: Base-Base interactions energy: -167.915 where: short stacking energy: -93.757 Base-Backbone interact. energy: -2.935 local terms energy: -148.688809 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -320.459540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459540 (E_RNA) where: Base-Base interactions energy: -174.525 where: short stacking energy: -80.849 Base-Backbone interact. energy: -2.130 local terms energy: -143.804641 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -199.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.095101 (E_RNA) where: Base-Base interactions energy: -75.124 where: short stacking energy: -60.953 Base-Backbone interact. energy: 0.765 local terms energy: -124.735851 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -745.755099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.755099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.755099 (E_RNA) where: Base-Base interactions energy: -512.746 where: short stacking energy: -202.842 Base-Backbone interact. energy: -1.463 local terms energy: -231.546439 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -61.229 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -709.160163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.160163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160163 (E_RNA) where: Base-Base interactions energy: -476.555 where: short stacking energy: -211.872 Base-Backbone interact. energy: 0.235 local terms energy: -232.839883 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -63.063 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: 164 Temperature: 1.000000 Total energy: -669.360144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.360144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.360144 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -202.118 Base-Backbone interact. energy: -0.931 local terms energy: -216.656834 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -28.919 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -576.660077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660077 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -164.294 Base-Backbone interact. energy: 0.146 local terms energy: -198.866277 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -604.043441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043441 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.534 local terms energy: -212.328554 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -49.619 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -595.778842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778842 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -171.179 Base-Backbone interact. energy: -3.141 local terms energy: -191.792927 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -53.455 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -444.631474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.631474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.631474 (E_RNA) where: Base-Base interactions energy: -297.934 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.743 local terms energy: -145.954108 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -334.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792017 (E_RNA) where: Base-Base interactions energy: -181.222 where: short stacking energy: -116.303 Base-Backbone interact. energy: 0.334 local terms energy: -153.904675 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -338.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.215683 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -108.071 Base-Backbone interact. energy: 0.706 local terms energy: -137.709873 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -199.634332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.634332 (E_RNA) where: Base-Base interactions energy: -96.162 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.449 local terms energy: -103.920825 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: 3.082 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -746.252093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.252093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.252093 (E_RNA) where: Base-Base interactions energy: -525.792 where: short stacking energy: -214.127 Base-Backbone interact. energy: 1.198 local terms energy: -221.658212 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -682.763904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.763904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.763904 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -204.586 Base-Backbone interact. energy: -1.945 local terms energy: -231.825589 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -37.306 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -677.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.418803 (E_RNA) where: Base-Base interactions energy: -449.948 where: short stacking energy: -199.076 Base-Backbone interact. energy: -0.226 local terms energy: -227.244822 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -605.816962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816962 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.591 local terms energy: -195.765704 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.043786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043786 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -177.589 Base-Backbone interact. energy: 1.137 local terms energy: -203.670264 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.441259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441259 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.952 local terms energy: -213.952338 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -45.181 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -461.438449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.438449 (E_RNA) where: Base-Base interactions energy: -297.549 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.485 local terms energy: -163.404445 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -27.642 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -312.161575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.161575 (E_RNA) where: Base-Base interactions energy: -168.149 where: short stacking energy: -78.896 Base-Backbone interact. energy: 0.312 local terms energy: -144.324594 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -297.792677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.792677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.792677 (E_RNA) where: Base-Base interactions energy: -166.062 where: short stacking energy: -83.344 Base-Backbone interact. energy: -1.626 local terms energy: -130.104423 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -16.262 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: 165 Temperature: 1.350000 Total energy: -192.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.742625 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -54.657 Base-Backbone interact. energy: 0.293 local terms energy: -106.596555 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 3.050 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -740.550728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.550728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.550728 (E_RNA) where: Base-Base interactions energy: -522.349 where: short stacking energy: -208.318 Base-Backbone interact. energy: 0.473 local terms energy: -218.675325 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -59.718 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -689.014191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.014191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.014191 (E_RNA) where: Base-Base interactions energy: -459.893 where: short stacking energy: -194.801 Base-Backbone interact. energy: -0.748 local terms energy: -228.372578 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -675.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.810951 (E_RNA) where: Base-Base interactions energy: -456.083 where: short stacking energy: -201.275 Base-Backbone interact. energy: -0.716 local terms energy: -219.012168 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -56.339 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -600.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070122 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -180.142 Base-Backbone interact. energy: -1.242 local terms energy: -196.000611 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -46.893 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -556.757465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757465 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.753 local terms energy: -191.474459 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.223 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -521.680307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.680307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680307 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.465 local terms energy: -180.906292 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -477.473699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.473699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473699 (E_RNA) where: Base-Base interactions energy: -300.024 where: short stacking energy: -122.754 Base-Backbone interact. energy: -1.072 local terms energy: -176.378123 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -348.314909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.314909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.314909 (E_RNA) where: Base-Base interactions energy: -197.192 where: short stacking energy: -90.894 Base-Backbone interact. energy: 3.586 local terms energy: -154.708627 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -10.320 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: 166 Temperature: 1.300000 Total energy: -252.101529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.101529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.101529 (E_RNA) where: Base-Base interactions energy: -110.421 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.787 local terms energy: -140.893280 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -186.795869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.795869 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -64.950 Base-Backbone interact. energy: -2.840 local terms energy: -110.152104 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: 3.584 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -748.486782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.486782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.486782 (E_RNA) where: Base-Base interactions energy: -520.112 where: short stacking energy: -204.663 Base-Backbone interact. energy: -0.711 local terms energy: -227.664340 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -684.053671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.053671 (E_RNA) where: Base-Base interactions energy: -463.854 where: short stacking energy: -215.534 Base-Backbone interact. energy: -2.292 local terms energy: -217.907449 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -664.076755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.076755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.076755 (E_RNA) where: Base-Base interactions energy: -450.151 where: short stacking energy: -212.375 Base-Backbone interact. energy: -0.127 local terms energy: -213.799039 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -608.952150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.952150 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -169.185 Base-Backbone interact. energy: 0.408 local terms energy: -208.893823 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -544.867977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867977 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.701 local terms energy: -186.259392 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -44.466 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -537.033638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.033638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033638 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -181.198 Base-Backbone interact. energy: 1.657 local terms energy: -182.884458 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -460.368700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.368700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.368700 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -140.863 Base-Backbone interact. energy: -1.595 local terms energy: -164.142801 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -32.265 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -297.580527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.580527 (E_RNA) where: Base-Base interactions energy: -145.713 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.886 local terms energy: -150.981515 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -6.395 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -324.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592924 (E_RNA) where: Base-Base interactions energy: -199.115 where: short stacking energy: -98.552 Base-Backbone interact. energy: 0.890 local terms energy: -126.368166 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -198.670666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.670666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.670666 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -65.045 Base-Backbone interact. energy: 1.296 local terms energy: -132.930989 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -741.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.151203 (E_RNA) where: Base-Base interactions energy: -528.849 where: short stacking energy: -223.607 Base-Backbone interact. energy: 2.587 local terms energy: -214.888382 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -703.599913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.599913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.599913 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -225.645 Base-Backbone interact. energy: -0.131 local terms energy: -224.730804 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -620.132410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.132410 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -182.376 Base-Backbone interact. energy: 0.278 local terms energy: -203.773803 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -651.098969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.098969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.098969 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -184.562 Base-Backbone interact. energy: -0.800 local terms energy: -213.158102 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.532898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.532898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532898 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -161.190 Base-Backbone interact. energy: 3.181 local terms energy: -184.421620 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -517.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272345 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.067 local terms energy: -178.310025 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -461.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766285 (E_RNA) where: Base-Base interactions energy: -296.682 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.776 local terms energy: -164.308316 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -326.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211648 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -92.609 Base-Backbone interact. energy: 2.495 local terms energy: -149.623053 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -11.373 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -263.617173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617173 (E_RNA) where: Base-Base interactions energy: -139.105 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.535 local terms energy: -123.977472 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -6.257 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -186.486836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.486836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.486836 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.502 local terms energy: -139.328119 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -760.013441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.013441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.013441 (E_RNA) where: Base-Base interactions energy: -536.244 where: short stacking energy: -218.750 Base-Backbone interact. energy: 0.586 local terms energy: -224.355875 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -64.141 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -691.403630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.403630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.403630 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -203.646 Base-Backbone interact. energy: -1.411 local terms energy: -239.971129 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -59.647 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -627.609176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.609176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.609176 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.855 local terms energy: -219.756826 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -681.602960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.602960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602960 (E_RNA) where: Base-Base interactions energy: -471.311 where: short stacking energy: -200.508 Base-Backbone interact. energy: -0.346 local terms energy: -209.946241 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -560.046827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046827 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.106 local terms energy: -191.111652 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -49.008 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -540.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.920439 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.165 local terms energy: -182.517060 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -466.732502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.732502 (E_RNA) where: Base-Base interactions energy: -300.953 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.714 local terms energy: -165.065169 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -302.466896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.466896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466896 (E_RNA) where: Base-Base interactions energy: -163.728 where: short stacking energy: -91.621 Base-Backbone interact. energy: 1.087 local terms energy: -139.825959 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -260.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.980274 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.577 local terms energy: -137.108077 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -174.638309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.638309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.638309 (E_RNA) where: Base-Base interactions energy: -59.718 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.083 local terms energy: -114.837725 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 13.598 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -749.444005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.444005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.444005 (E_RNA) where: Base-Base interactions energy: -505.857 where: short stacking energy: -215.171 Base-Backbone interact. energy: -1.787 local terms energy: -241.799612 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -33.692 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -701.320394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.320394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.320394 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -220.653 Base-Backbone interact. energy: -3.411 local terms energy: -217.497258 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -31.389 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -699.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.030371 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -211.841 Base-Backbone interact. energy: 2.107 local terms energy: -221.351681 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -66.408 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -617.343923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.343923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.343923 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -184.388 Base-Backbone interact. energy: 0.652 local terms energy: -210.812851 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.201 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -567.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713005 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -168.989 Base-Backbone interact. energy: 0.189 local terms energy: -200.071144 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -50.319 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -553.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427780 (E_RNA) where: Base-Base interactions energy: -363.716 where: short stacking energy: -173.597 Base-Backbone interact. energy: 0.927 local terms energy: -190.639416 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -440.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.577697 (E_RNA) where: Base-Base interactions energy: -275.146 where: short stacking energy: -129.708 Base-Backbone interact. energy: -1.241 local terms energy: -164.189804 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -323.842598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.842598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.842598 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.027 local terms energy: -142.034663 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -307.222364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.222364 (E_RNA) where: Base-Base interactions energy: -161.608 where: short stacking energy: -78.477 Base-Backbone interact. energy: -0.624 local terms energy: -144.990412 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -16.964 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -204.004185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004185 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.658 local terms energy: -133.576721 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -758.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.045864 (E_RNA) where: Base-Base interactions energy: -533.296 where: short stacking energy: -223.094 Base-Backbone interact. energy: -1.931 local terms energy: -222.818914 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -64.809 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -679.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.082657 (E_RNA) where: Base-Base interactions energy: -454.439 where: short stacking energy: -206.175 Base-Backbone interact. energy: -0.962 local terms energy: -223.681799 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -27.833 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -676.700066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.700066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.700066 (E_RNA) where: Base-Base interactions energy: -458.440 where: short stacking energy: -207.554 Base-Backbone interact. energy: -1.357 local terms energy: -216.903044 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -633.725551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.725551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.725551 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -176.377 Base-Backbone interact. energy: -2.228 local terms energy: -216.444871 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -57.937 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: 171 Temperature: 1.100000 Total energy: -556.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796147 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.131 local terms energy: -190.901043 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -52.006 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -533.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944035 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.970 local terms energy: -183.450874 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -436.951597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.951597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951597 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.653 local terms energy: -157.592370 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -27.661 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -310.123865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123865 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -92.064 Base-Backbone interact. energy: -0.029 local terms energy: -153.611520 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -22.758 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -284.940524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940524 (E_RNA) where: Base-Base interactions energy: -137.600 where: short stacking energy: -74.612 Base-Backbone interact. energy: -1.064 local terms energy: -146.276742 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -15.209 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: 171 Temperature: 1.350000 Total energy: -180.785858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.785858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.785858 (E_RNA) where: Base-Base interactions energy: -53.526 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.191 local terms energy: -127.068202 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -741.016476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.016476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.016476 (E_RNA) where: Base-Base interactions energy: -514.981 where: short stacking energy: -205.987 Base-Backbone interact. energy: -0.313 local terms energy: -225.723175 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -688.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.040282 (E_RNA) where: Base-Base interactions energy: -461.489 where: short stacking energy: -208.509 Base-Backbone interact. energy: -0.872 local terms energy: -225.679958 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -57.022 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -677.046106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.046106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.046106 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.245 local terms energy: -223.516319 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -34.070 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -620.714927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.714927 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.622 local terms energy: -207.515981 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -574.465597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465597 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -160.862 Base-Backbone interact. energy: -3.677 local terms energy: -208.484444 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -527.560878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.560878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560878 (E_RNA) where: Base-Base interactions energy: -347.662 where: short stacking energy: -143.439 Base-Backbone interact. energy: -1.311 local terms energy: -178.588706 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -467.636923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.636923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.636923 (E_RNA) where: Base-Base interactions energy: -295.116 where: short stacking energy: -137.782 Base-Backbone interact. energy: -1.210 local terms energy: -171.310971 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.994 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -272.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.253992 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -71.375 Base-Backbone interact. energy: -4.161 local terms energy: -133.150159 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -237.561022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.561022 (E_RNA) where: Base-Base interactions energy: -101.668 where: short stacking energy: -65.144 Base-Backbone interact. energy: 0.974 local terms energy: -136.867710 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -9.606 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: 172 Temperature: 1.350000 Total energy: -195.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.498681 (E_RNA) where: Base-Base interactions energy: -72.097 where: short stacking energy: -61.391 Base-Backbone interact. energy: -1.207 local terms energy: -122.194569 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -753.320617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.320617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.320617 (E_RNA) where: Base-Base interactions energy: -512.002 where: short stacking energy: -216.950 Base-Backbone interact. energy: -0.363 local terms energy: -240.955417 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -670.701699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.701699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.701699 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -197.607 Base-Backbone interact. energy: -0.544 local terms energy: -218.039996 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.136 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -672.528857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.528857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.528857 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -212.978 Base-Backbone interact. energy: 0.313 local terms energy: -238.800740 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -599.167556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167556 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.134 local terms energy: -203.493123 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -52.697 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.021663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021663 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.976 local terms energy: -195.261934 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -519.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541532 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -148.167 Base-Backbone interact. energy: 0.906 local terms energy: -181.540399 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -35.372 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -474.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.407989 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.042 local terms energy: -177.187494 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -332.560989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560989 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -102.878 Base-Backbone interact. energy: -1.048 local terms energy: -131.687239 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -283.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.957469 (E_RNA) where: Base-Base interactions energy: -140.978 where: short stacking energy: -82.414 Base-Backbone interact. energy: -2.698 local terms energy: -140.281312 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -201.611439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.611439 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -54.601 Base-Backbone interact. energy: -0.201 local terms energy: -132.574979 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -6.939 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -757.941709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.941709 (E_RNA) where: Base-Base interactions energy: -531.199 where: short stacking energy: -213.902 Base-Backbone interact. energy: -1.203 local terms energy: -225.539047 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -57.365 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -680.450203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.450203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.450203 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -207.645 Base-Backbone interact. energy: -1.809 local terms energy: -231.178284 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -62.043 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -671.596264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.596264 (E_RNA) where: Base-Base interactions energy: -470.526 where: short stacking energy: -205.512 Base-Backbone interact. energy: -1.227 local terms energy: -199.843562 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -26.681 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.665974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665974 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.097 local terms energy: -206.781850 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -43.808 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -592.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613024 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -203.319 Base-Backbone interact. energy: 0.334 local terms energy: -203.943239 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -56.886 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -542.044687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.044687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044687 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.883 local terms energy: -189.494330 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -44.308 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -461.428147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.428147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.428147 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -117.944 Base-Backbone interact. energy: -1.480 local terms energy: -182.392786 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -319.738596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738596 (E_RNA) where: Base-Base interactions energy: -196.211 where: short stacking energy: -113.077 Base-Backbone interact. energy: -1.090 local terms energy: -122.438134 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -7.328 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -273.472986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472986 (E_RNA) where: Base-Base interactions energy: -145.819 where: short stacking energy: -81.877 Base-Backbone interact. energy: -1.060 local terms energy: -126.593928 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -216.262202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.262202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.262202 (E_RNA) where: Base-Base interactions energy: -87.436 where: short stacking energy: -62.733 Base-Backbone interact. energy: 1.134 local terms energy: -129.960366 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: 1.488 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -732.728123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.728123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.728123 (E_RNA) where: Base-Base interactions energy: -518.127 where: short stacking energy: -214.583 Base-Backbone interact. energy: -0.599 local terms energy: -214.001564 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -698.108226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.108226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.108226 (E_RNA) where: Base-Base interactions energy: -469.041 where: short stacking energy: -208.607 Base-Backbone interact. energy: -0.222 local terms energy: -228.845495 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -661.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.975460 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -195.485 Base-Backbone interact. energy: -0.264 local terms energy: -221.118672 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -608.186087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186087 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.575 local terms energy: -204.597854 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -628.332269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.332269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.332269 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -194.272 Base-Backbone interact. energy: -1.455 local terms energy: -205.594124 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -55.274 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -465.823488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.823488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.823488 (E_RNA) where: Base-Base interactions energy: -301.940 where: short stacking energy: -151.548 Base-Backbone interact. energy: -1.353 local terms energy: -162.530531 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -505.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.331075 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.963 local terms energy: -169.627514 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.310 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -292.879424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.879424 (E_RNA) where: Base-Base interactions energy: -154.629 where: short stacking energy: -92.441 Base-Backbone interact. energy: -1.721 local terms energy: -136.529560 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -298.352402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.352402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.352402 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -93.328 Base-Backbone interact. energy: 0.121 local terms energy: -129.593808 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -7.132 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: 175 Temperature: 1.350000 Total energy: -193.069506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069506 (E_RNA) where: Base-Base interactions energy: -65.203 where: short stacking energy: -58.480 Base-Backbone interact. energy: 0.111 local terms energy: -127.976855 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -697.622830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.622830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.622830 (E_RNA) where: Base-Base interactions energy: -484.589 where: short stacking energy: -209.279 Base-Backbone interact. energy: -0.713 local terms energy: -212.320563 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -733.556343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.556343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.556343 (E_RNA) where: Base-Base interactions energy: -509.040 where: short stacking energy: -210.212 Base-Backbone interact. energy: -0.388 local terms energy: -224.128887 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -655.718250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.718250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.718250 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -202.263 Base-Backbone interact. energy: -1.229 local terms energy: -209.331740 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -25.361 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.040146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040146 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.303 local terms energy: -203.866471 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -582.057166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057166 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.785 local terms energy: -191.383364 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -493.053848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053848 (E_RNA) where: Base-Base interactions energy: -325.093 where: short stacking energy: -150.557 Base-Backbone interact. energy: 0.220 local terms energy: -168.181412 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -556.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997484 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.039 local terms energy: -186.104917 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -304.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.451342 (E_RNA) where: Base-Base interactions energy: -148.541 where: short stacking energy: -84.756 Base-Backbone interact. energy: -1.103 local terms energy: -154.807604 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -327.626251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.626251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626251 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.990 local terms energy: -143.489129 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -204.710165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710165 (E_RNA) where: Base-Base interactions energy: -75.633 where: short stacking energy: -58.303 Base-Backbone interact. energy: -2.469 local terms energy: -126.608021 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -715.348460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.348460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.348460 (E_RNA) where: Base-Base interactions energy: -472.123 where: short stacking energy: -212.675 Base-Backbone interact. energy: -0.685 local terms energy: -242.539590 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -64.598 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -765.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.567301 (E_RNA) where: Base-Base interactions energy: -534.217 where: short stacking energy: -228.723 Base-Backbone interact. energy: -0.964 local terms energy: -230.386314 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -30.055 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -687.985636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.985636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.985636 (E_RNA) where: Base-Base interactions energy: -454.745 where: short stacking energy: -196.872 Base-Backbone interact. energy: -1.882 local terms energy: -231.358879 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -586.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180211 (E_RNA) where: Base-Base interactions energy: -383.363 where: short stacking energy: -157.070 Base-Backbone interact. energy: -1.499 local terms energy: -201.318810 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.901 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -557.478312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.478312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478312 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -162.020 Base-Backbone interact. energy: -4.090 local terms energy: -172.129268 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -546.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581376 (E_RNA) where: Base-Base interactions energy: -364.057 where: short stacking energy: -152.105 Base-Backbone interact. energy: -1.062 local terms energy: -181.462386 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -472.731332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731332 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.851 local terms energy: -168.983675 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -24.359 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -306.955684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.955684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.955684 (E_RNA) where: Base-Base interactions energy: -167.013 where: short stacking energy: -94.861 Base-Backbone interact. energy: 1.260 local terms energy: -141.202717 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -272.297839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.297839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297839 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -80.379 Base-Backbone interact. energy: 0.555 local terms energy: -121.169512 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -11.896 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -245.410091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.410091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.410091 (E_RNA) where: Base-Base interactions energy: -128.802 where: short stacking energy: -80.476 Base-Backbone interact. energy: 1.777 local terms energy: -118.385266 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -6.523 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -752.964943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.964943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.964943 (E_RNA) where: Base-Base interactions energy: -532.512 where: short stacking energy: -219.154 Base-Backbone interact. energy: -1.040 local terms energy: -219.413081 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -709.299064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.299064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.299064 (E_RNA) where: Base-Base interactions energy: -470.316 where: short stacking energy: -210.111 Base-Backbone interact. energy: -0.117 local terms energy: -238.866323 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -665.892971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.892971 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -198.073 Base-Backbone interact. energy: 2.013 local terms energy: -217.715069 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -601.034760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034760 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.508 local terms energy: -205.891968 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -47.471 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -580.085054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085054 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.745 local terms energy: -208.673138 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -503.529976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529976 (E_RNA) where: Base-Base interactions energy: -334.965 where: short stacking energy: -137.455 Base-Backbone interact. energy: -1.741 local terms energy: -166.824398 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -31.029 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -496.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323585 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.243 local terms energy: -183.500479 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -41.456 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -349.437405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.437405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.437405 (E_RNA) where: Base-Base interactions energy: -177.414 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.820 local terms energy: -171.203860 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -254.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.121549 (E_RNA) where: Base-Base interactions energy: -123.605 where: short stacking energy: -60.121 Base-Backbone interact. energy: -1.761 local terms energy: -128.754972 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -0.601 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -268.343522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343522 (E_RNA) where: Base-Base interactions energy: -143.476 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.738 local terms energy: -124.129018 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -753.064608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.064608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.064608 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -212.065 Base-Backbone interact. energy: -1.366 local terms energy: -230.423607 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -690.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.273981 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.773 local terms energy: -209.174552 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -669.588243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.588243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588243 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -213.285 Base-Backbone interact. energy: -2.538 local terms energy: -216.220763 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -589.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885484 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -185.567 Base-Backbone interact. energy: -1.440 local terms energy: -218.538288 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -60.067 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -555.210168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210168 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -157.711 Base-Backbone interact. energy: -1.284 local terms energy: -181.204177 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -37.405 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -481.382481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382481 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -139.570 Base-Backbone interact. energy: 0.657 local terms energy: -178.892974 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -509.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291449 (E_RNA) where: Base-Base interactions energy: -334.481 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.487 local terms energy: -174.322959 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -338.993844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993844 (E_RNA) where: Base-Base interactions energy: -167.027 where: short stacking energy: -102.975 Base-Backbone interact. energy: 0.442 local terms energy: -172.409354 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -252.493641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.493641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.493641 (E_RNA) where: Base-Base interactions energy: -128.054 where: short stacking energy: -71.022 Base-Backbone interact. energy: -1.445 local terms energy: -122.994464 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -218.422869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422869 (E_RNA) where: Base-Base interactions energy: -108.241 where: short stacking energy: -55.912 Base-Backbone interact. energy: 1.257 local terms energy: -111.438640 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -753.080463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.080463 (E_RNA) where: Base-Base interactions energy: -525.688 where: short stacking energy: -225.081 Base-Backbone interact. energy: -0.609 local terms energy: -226.782924 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -692.756002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.756002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756002 (E_RNA) where: Base-Base interactions energy: -482.738 where: short stacking energy: -207.317 Base-Backbone interact. energy: -0.619 local terms energy: -209.399525 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -57.498 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -675.489792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.489792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.489792 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -198.255 Base-Backbone interact. energy: -1.357 local terms energy: -222.674655 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -48.492 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -562.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502038 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.655 local terms energy: -188.742746 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -524.566298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566298 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.646 local terms energy: -175.968158 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -40.944 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -474.567257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.567257 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -139.844 Base-Backbone interact. energy: 0.312 local terms energy: -169.156628 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -35.621 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -509.438322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.438322 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.754 local terms energy: -171.742852 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -327.240060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240060 (E_RNA) where: Base-Base interactions energy: -164.808 where: short stacking energy: -98.997 Base-Backbone interact. energy: 0.318 local terms energy: -162.749685 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -22.077 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -263.263770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.263770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.263770 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.269 local terms energy: -148.386581 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -15.660 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -200.754735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.754735 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.452 local terms energy: -112.025448 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -756.122869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.122869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.122869 (E_RNA) where: Base-Base interactions energy: -525.210 where: short stacking energy: -220.839 Base-Backbone interact. energy: -0.558 local terms energy: -230.355241 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -61.484 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -700.529411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.529411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.529411 (E_RNA) where: Base-Base interactions energy: -472.332 where: short stacking energy: -207.786 Base-Backbone interact. energy: -1.068 local terms energy: -227.129831 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -59.291 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -645.166342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.166342 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -186.653 Base-Backbone interact. energy: -1.885 local terms energy: -205.886822 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -49.682 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -591.896800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896800 (E_RNA) where: Base-Base interactions energy: -395.711 where: short stacking energy: -172.945 Base-Backbone interact. energy: 1.037 local terms energy: -197.222540 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -42.603 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -551.523183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523183 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -176.598 Base-Backbone interact. energy: -1.636 local terms energy: -183.050728 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.364050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364050 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.874 local terms energy: -189.774688 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -46.594 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -460.864830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.864830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864830 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -133.939 Base-Backbone interact. energy: 0.861 local terms energy: -184.237145 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -306.013272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.013272 (E_RNA) where: Base-Base interactions energy: -164.275 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.152 local terms energy: -141.586303 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -16.220 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: 181 Temperature: 1.300000 Total energy: -235.367675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367675 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.260 local terms energy: -125.835017 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -190.152295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.152295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.152295 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -64.485 Base-Backbone interact. energy: 0.006 local terms energy: -121.618059 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -747.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.241937 (E_RNA) where: Base-Base interactions energy: -527.926 where: short stacking energy: -221.946 Base-Backbone interact. energy: -1.241 local terms energy: -218.075138 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -711.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.927151 (E_RNA) where: Base-Base interactions energy: -474.521 where: short stacking energy: -214.962 Base-Backbone interact. energy: -1.428 local terms energy: -235.977307 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -647.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905988 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -203.395 Base-Backbone interact. energy: -0.041 local terms energy: -210.128158 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -52.285 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -600.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542587 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -159.038 Base-Backbone interact. energy: 1.166 local terms energy: -192.608277 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577360 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -174.345 Base-Backbone interact. energy: 2.311 local terms energy: -205.649867 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -551.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701812 (E_RNA) where: Base-Base interactions energy: -358.935 where: short stacking energy: -163.571 Base-Backbone interact. energy: -1.117 local terms energy: -191.650413 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -484.314238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314238 (E_RNA) where: Base-Base interactions energy: -308.481 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.502 local terms energy: -175.331467 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -298.381691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.381691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381691 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -85.722 Base-Backbone interact. energy: 0.203 local terms energy: -142.630214 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -195.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.662722 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -68.409 Base-Backbone interact. energy: 0.981 local terms energy: -114.466050 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -193.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.262427 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -65.826 Base-Backbone interact. energy: -0.627 local terms energy: -124.636492 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -6.198 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -766.498009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.498009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.498009 (E_RNA) where: Base-Base interactions energy: -524.139 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.628 local terms energy: -241.731181 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -679.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.874519 (E_RNA) where: Base-Base interactions energy: -457.071 where: short stacking energy: -209.981 Base-Backbone interact. energy: -0.299 local terms energy: -222.504704 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -63.301 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -650.181436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.181436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.181436 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -192.027 Base-Backbone interact. energy: -1.028 local terms energy: -209.330543 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -635.510267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.510267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510267 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -175.751 Base-Backbone interact. energy: -2.168 local terms energy: -207.513478 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -560.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524952 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -147.667 Base-Backbone interact. energy: -1.731 local terms energy: -188.041140 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -40.634 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -500.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.550591 (E_RNA) where: Base-Base interactions energy: -309.467 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.429 local terms energy: -190.654329 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.092470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092470 (E_RNA) where: Base-Base interactions energy: -355.554 where: short stacking energy: -133.084 Base-Backbone interact. energy: 0.794 local terms energy: -167.332099 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.064 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -326.149998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149998 (E_RNA) where: Base-Base interactions energy: -192.048 where: short stacking energy: -77.459 Base-Backbone interact. energy: -1.619 local terms energy: -132.482407 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -210.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.394154 (E_RNA) where: Base-Base interactions energy: -90.892 where: short stacking energy: -75.294 Base-Backbone interact. energy: 3.476 local terms energy: -122.978052 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -208.447159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.447159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.447159 (E_RNA) where: Base-Base interactions energy: -80.474 where: short stacking energy: -77.554 Base-Backbone interact. energy: -1.918 local terms energy: -126.055336 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -756.190676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.190676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.190676 (E_RNA) where: Base-Base interactions energy: -531.238 where: short stacking energy: -225.514 Base-Backbone interact. energy: -1.538 local terms energy: -223.415035 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -31.829 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -674.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.839715 (E_RNA) where: Base-Base interactions energy: -472.040 where: short stacking energy: -204.650 Base-Backbone interact. energy: -0.699 local terms energy: -202.100163 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -23.968 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -652.297064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.297064 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -200.046 Base-Backbone interact. energy: -2.239 local terms energy: -204.048937 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -58.006 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: 184 Temperature: 1.050000 Total energy: -641.448908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.448908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.448908 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -202.416 Base-Backbone interact. energy: -0.414 local terms energy: -205.593686 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -62.662 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -508.487921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.487921 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -156.458 Base-Backbone interact. energy: -1.666 local terms energy: -177.883354 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -533.061925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061925 (E_RNA) where: Base-Base interactions energy: -351.443 where: short stacking energy: -164.864 Base-Backbone interact. energy: -1.721 local terms energy: -179.897338 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -43.994 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -521.232907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232907 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -150.748 Base-Backbone interact. energy: -3.227 local terms energy: -175.555393 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -36.236 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -290.933098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.933098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.933098 (E_RNA) where: Base-Base interactions energy: -145.953 where: short stacking energy: -77.633 Base-Backbone interact. energy: -1.128 local terms energy: -143.852135 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -233.484350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.484350 (E_RNA) where: Base-Base interactions energy: -98.040 where: short stacking energy: -65.175 Base-Backbone interact. energy: 0.426 local terms energy: -135.871233 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -210.794830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.794830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.794830 (E_RNA) where: Base-Base interactions energy: -87.407 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.140 local terms energy: -123.247132 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 3.483 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -749.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.533225 (E_RNA) where: Base-Base interactions energy: -516.815 where: short stacking energy: -209.745 Base-Backbone interact. energy: -1.606 local terms energy: -231.112421 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -664.860581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.860581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.860581 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -186.530 Base-Backbone interact. energy: -2.396 local terms energy: -212.624419 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -664.824175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.824175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.824175 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -202.357 Base-Backbone interact. energy: -1.260 local terms energy: -217.761427 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -56.841 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -641.920036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.920036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.920036 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -181.226 Base-Backbone interact. energy: 0.855 local terms energy: -218.588521 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -492.350439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350439 (E_RNA) where: Base-Base interactions energy: -313.905 where: short stacking energy: -151.507 Base-Backbone interact. energy: 0.486 local terms energy: -178.930461 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -542.041338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041338 (E_RNA) where: Base-Base interactions energy: -348.253 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.392 local terms energy: -193.396226 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.948 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -537.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602690 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.717 local terms energy: -184.124284 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -33.580 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -301.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.760613 (E_RNA) where: Base-Base interactions energy: -159.761 where: short stacking energy: -91.151 Base-Backbone interact. energy: 0.090 local terms energy: -142.089272 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -245.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145988 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.553 local terms energy: -125.585374 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: 4.230 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -196.651091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.651091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.651091 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -57.371 Base-Backbone interact. energy: -1.160 local terms energy: -127.552956 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: 2.271 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -771.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.461393 (E_RNA) where: Base-Base interactions energy: -541.795 where: short stacking energy: -215.186 Base-Backbone interact. energy: 4.444 local terms energy: -234.110421 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -651.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.412608 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -187.403 Base-Backbone interact. energy: -1.322 local terms energy: -212.848989 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -665.244358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.244358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.244358 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -190.484 Base-Backbone interact. energy: -3.455 local terms energy: -232.103943 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -52.056 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -631.578194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.578194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578194 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -189.459 Base-Backbone interact. energy: -0.921 local terms energy: -204.197471 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -542.417665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417665 (E_RNA) where: Base-Base interactions energy: -353.803 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.564 local terms energy: -188.051406 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -497.074452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.074452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.074452 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -159.014 Base-Backbone interact. energy: 0.004 local terms energy: -177.280558 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -35.233 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -533.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800014 (E_RNA) where: Base-Base interactions energy: -345.265 where: short stacking energy: -149.926 Base-Backbone interact. energy: -1.997 local terms energy: -186.538404 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -315.183894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183894 (E_RNA) where: Base-Base interactions energy: -160.022 where: short stacking energy: -84.138 Base-Backbone interact. energy: -2.508 local terms energy: -152.653951 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -19.407 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -198.732223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.732223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732223 (E_RNA) where: Base-Base interactions energy: -68.782 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.336 local terms energy: -129.613961 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -3.997 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: 186 Temperature: 1.350000 Total energy: -183.110936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.110936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.110936 (E_RNA) where: Base-Base interactions energy: -71.725 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.841 local terms energy: -110.544446 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: 5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -762.732628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.732628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.732628 (E_RNA) where: Base-Base interactions energy: -527.356 where: short stacking energy: -201.069 Base-Backbone interact. energy: -0.554 local terms energy: -234.823366 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -57.811 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: 187 Temperature: 0.950000 Total energy: -695.493538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.493538 (E_RNA) where: Base-Base interactions energy: -455.507 where: short stacking energy: -214.022 Base-Backbone interact. energy: -0.519 local terms energy: -239.467584 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -639.658261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.658261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.658261 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -189.630 Base-Backbone interact. energy: -1.441 local terms energy: -197.636448 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -50.393 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: 187 Temperature: 1.050000 Total energy: -623.497656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.497656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.497656 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -189.387 Base-Backbone interact. energy: -0.562 local terms energy: -196.012273 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -558.409800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409800 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -165.885 Base-Backbone interact. energy: -1.473 local terms energy: -191.931739 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -581.115246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115246 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.724 local terms energy: -192.623787 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -467.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.437218 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -136.168 Base-Backbone interact. energy: 0.650 local terms energy: -169.786914 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -292.037922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037922 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.561 local terms energy: -125.398630 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -209.456800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.456800 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.374 local terms energy: -138.938846 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -3.405 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: 187 Temperature: 1.350000 Total energy: -189.982554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.982554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.982554 (E_RNA) where: Base-Base interactions energy: -67.659 where: short stacking energy: -63.305 Base-Backbone interact. energy: 2.192 local terms energy: -124.515610 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -761.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.806156 (E_RNA) where: Base-Base interactions energy: -529.152 where: short stacking energy: -209.938 Base-Backbone interact. energy: -0.218 local terms energy: -232.436661 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -681.650236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.650236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.650236 (E_RNA) where: Base-Base interactions energy: -456.450 where: short stacking energy: -212.998 Base-Backbone interact. energy: -1.174 local terms energy: -224.026046 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -644.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.771566 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -182.966 Base-Backbone interact. energy: -1.118 local terms energy: -210.290165 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.760 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -626.248862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.248862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.248862 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -182.037 Base-Backbone interact. energy: 1.893 local terms energy: -213.641828 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -57.987 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682672 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -171.820 Base-Backbone interact. energy: 3.164 local terms energy: -197.139022 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -40.312 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -551.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638534 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.650 local terms energy: -183.758759 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -472.579062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.579062 (E_RNA) where: Base-Base interactions energy: -302.011 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.462 local terms energy: -170.106282 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -282.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.992115 (E_RNA) where: Base-Base interactions energy: -148.895 where: short stacking energy: -96.140 Base-Backbone interact. energy: 1.353 local terms energy: -135.449352 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -198.885020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.885020 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -62.626 Base-Backbone interact. energy: 1.331 local terms energy: -119.063511 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: 2.326 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -197.310140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.310140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.310140 (E_RNA) where: Base-Base interactions energy: -88.168 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.179 local terms energy: -108.963256 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: 7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -771.253507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.253507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253507 (E_RNA) where: Base-Base interactions energy: -542.090 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.118 local terms energy: -229.045027 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -644.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.646402 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -180.779 Base-Backbone interact. energy: -1.402 local terms energy: -221.430963 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -680.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.033422 (E_RNA) where: Base-Base interactions energy: -453.431 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.327 local terms energy: -226.275474 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -613.856986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.856986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.856986 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -195.317 Base-Backbone interact. energy: -1.166 local terms energy: -196.107927 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -51.808 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -610.160069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.160069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160069 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -178.655 Base-Backbone interact. energy: -1.269 local terms energy: -205.587899 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -492.210035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210035 (E_RNA) where: Base-Base interactions energy: -301.297 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.671 local terms energy: -190.242614 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -533.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.898214 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.712 local terms energy: -180.194685 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -279.918181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.918181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.918181 (E_RNA) where: Base-Base interactions energy: -137.207 where: short stacking energy: -82.550 Base-Backbone interact. energy: -1.595 local terms energy: -141.115691 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -214.297086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297086 (E_RNA) where: Base-Base interactions energy: -86.707 where: short stacking energy: -78.151 Base-Backbone interact. energy: 0.495 local terms energy: -128.084464 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -1.644 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -180.348876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.348876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.348876 (E_RNA) where: Base-Base interactions energy: -52.942 where: short stacking energy: -44.015 Base-Backbone interact. energy: -1.129 local terms energy: -126.277777 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -762.529848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.529848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.529848 (E_RNA) where: Base-Base interactions energy: -540.003 where: short stacking energy: -220.169 Base-Backbone interact. energy: 0.484 local terms energy: -223.010599 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -667.787007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.787007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.787007 (E_RNA) where: Base-Base interactions energy: -456.764 where: short stacking energy: -199.358 Base-Backbone interact. energy: -1.464 local terms energy: -209.559022 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -675.716939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.716939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.716939 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -213.458 Base-Backbone interact. energy: -1.701 local terms energy: -224.914842 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -61.010 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: 190 Temperature: 1.050000 Total energy: -616.149102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.149102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.149102 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.486 local terms energy: -202.436005 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -46.878 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: 190 Temperature: 1.100000 Total energy: -632.690336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.690336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.690336 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -197.794 Base-Backbone interact. energy: -0.859 local terms energy: -208.173102 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -460.017589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.017589 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.413 local terms energy: -168.944200 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -22.086 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -535.144116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.144116 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.761 local terms energy: -164.962598 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -280.917507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.917507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.917507 (E_RNA) where: Base-Base interactions energy: -133.348 where: short stacking energy: -77.361 Base-Backbone interact. energy: 0.741 local terms energy: -148.310404 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -198.357256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357256 (E_RNA) where: Base-Base interactions energy: -94.950 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.808 local terms energy: -102.599716 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -191.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.981628 (E_RNA) where: Base-Base interactions energy: -65.315 where: short stacking energy: -59.811 Base-Backbone interact. energy: -2.083 local terms energy: -124.583122 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -759.462510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.462510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.462510 (E_RNA) where: Base-Base interactions energy: -527.631 where: short stacking energy: -211.248 Base-Backbone interact. energy: 0.626 local terms energy: -232.457348 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -699.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.889410 (E_RNA) where: Base-Base interactions energy: -462.385 where: short stacking energy: -209.980 Base-Backbone interact. energy: -0.676 local terms energy: -236.827992 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.614 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -642.374801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.374801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.374801 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -174.753 Base-Backbone interact. energy: -1.450 local terms energy: -202.808348 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -637.958516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.958516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958516 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -183.407 Base-Backbone interact. energy: -0.941 local terms energy: -211.171296 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -636.276064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.276064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.276064 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.890 local terms energy: -205.578875 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -57.275 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -526.557398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557398 (E_RNA) where: Base-Base interactions energy: -328.208 where: short stacking energy: -152.208 Base-Backbone interact. energy: -1.138 local terms energy: -197.210901 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -445.002447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002447 (E_RNA) where: Base-Base interactions energy: -277.178 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.314 local terms energy: -167.509723 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -296.579051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.579051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.579051 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.716 local terms energy: -145.800316 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -219.119966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.119966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.119966 (E_RNA) where: Base-Base interactions energy: -85.882 where: short stacking energy: -52.714 Base-Backbone interact. energy: 0.480 local terms energy: -133.718096 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: 3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -177.752816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.752816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752816 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.564 local terms energy: -104.571217 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: 17.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -756.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.443062 (E_RNA) where: Base-Base interactions energy: -525.349 where: short stacking energy: -217.525 Base-Backbone interact. energy: -0.827 local terms energy: -230.266238 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -699.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.338148 (E_RNA) where: Base-Base interactions energy: -464.770 where: short stacking energy: -211.617 Base-Backbone interact. energy: -2.804 local terms energy: -231.763521 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -63.478 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -651.554039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.554039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.554039 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -181.302 Base-Backbone interact. energy: 0.472 local terms energy: -206.243759 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -48.377 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -636.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.443320 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -183.862 Base-Backbone interact. energy: -1.130 local terms energy: -199.303971 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -616.418484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.418484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418484 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -174.000 Base-Backbone interact. energy: -1.437 local terms energy: -191.852255 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -542.096759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096759 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -164.036 Base-Backbone interact. energy: 0.915 local terms energy: -192.689305 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -432.978248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.978248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.978248 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -139.647 Base-Backbone interact. energy: -1.278 local terms energy: -130.204433 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -270.131491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.131491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.131491 (E_RNA) where: Base-Base interactions energy: -118.035 where: short stacking energy: -90.673 Base-Backbone interact. energy: 0.186 local terms energy: -152.282558 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -202.203359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.203359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.203359 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -63.952 Base-Backbone interact. energy: 1.624 local terms energy: -137.340173 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -199.814394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.814394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.814394 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -55.491 Base-Backbone interact. energy: 1.615 local terms energy: -132.032259 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -776.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.759183 (E_RNA) where: Base-Base interactions energy: -537.659 where: short stacking energy: -218.379 Base-Backbone interact. energy: 0.670 local terms energy: -239.769974 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -680.114948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.114948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.114948 (E_RNA) where: Base-Base interactions energy: -460.648 where: short stacking energy: -194.042 Base-Backbone interact. energy: -1.008 local terms energy: -218.458911 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -670.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.982147 (E_RNA) where: Base-Base interactions energy: -451.352 where: short stacking energy: -205.756 Base-Backbone interact. energy: -1.456 local terms energy: -218.174015 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -637.299977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.299977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.299977 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.733 local terms energy: -209.576002 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -610.457737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.457737 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -166.777 Base-Backbone interact. energy: -1.448 local terms energy: -190.316709 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -549.584765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584765 (E_RNA) where: Base-Base interactions energy: -364.397 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.378 local terms energy: -184.809472 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -464.806556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.806556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.806556 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.454 local terms energy: -170.458993 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -272.108928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.108928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108928 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.143 local terms energy: -126.148835 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -264.644095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.644095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.644095 (E_RNA) where: Base-Base interactions energy: -138.901 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.291 local terms energy: -125.451918 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -7.587 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -184.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.977104 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -45.830 Base-Backbone interact. energy: -1.351 local terms energy: -105.593896 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: 5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -769.992747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.992747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.992747 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.663 local terms energy: -240.212588 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -681.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.000422 (E_RNA) where: Base-Base interactions energy: -458.718 where: short stacking energy: -208.054 Base-Backbone interact. energy: -0.193 local terms energy: -222.089511 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -668.933469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.933469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.933469 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -200.812 Base-Backbone interact. energy: 0.855 local terms energy: -228.325616 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -59.193 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -653.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.315843 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -184.772 Base-Backbone interact. energy: -1.382 local terms energy: -202.503584 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -614.315997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.315997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.315997 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.848 local terms energy: -192.467771 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -510.181848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181848 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.816 local terms energy: -189.626361 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -481.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643362 (E_RNA) where: Base-Base interactions energy: -302.844 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.190 local terms energy: -178.608851 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -279.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.704819 (E_RNA) where: Base-Base interactions energy: -136.136 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.946 local terms energy: -142.622257 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -251.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452960 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -65.848 Base-Backbone interact. energy: 0.172 local terms energy: -126.943016 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -177.257345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257345 (E_RNA) where: Base-Base interactions energy: -59.780 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.240 local terms energy: -117.237490 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: 6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -757.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.823069 (E_RNA) where: Base-Base interactions energy: -521.914 where: short stacking energy: -207.851 Base-Backbone interact. energy: -1.688 local terms energy: -234.221765 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -697.424256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.424256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.424256 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -213.062 Base-Backbone interact. energy: -0.886 local terms energy: -238.509399 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -64.440 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -694.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.602332 (E_RNA) where: Base-Base interactions energy: -472.847 where: short stacking energy: -214.406 Base-Backbone interact. energy: -1.186 local terms energy: -220.569721 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -639.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.667717 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -191.257 Base-Backbone interact. energy: -1.617 local terms energy: -204.404531 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -49.832 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -604.825279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825279 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -166.947 Base-Backbone interact. energy: -1.403 local terms energy: -181.524572 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -47.765 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: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.484902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484902 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.697 local terms energy: -188.502615 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -463.774840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.774840 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.941 local terms energy: -170.745082 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -274.586528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.586528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.586528 (E_RNA) where: Base-Base interactions energy: -147.835 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.570 local terms energy: -126.181710 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -260.062695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.062695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062695 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -71.119 Base-Backbone interact. energy: 0.295 local terms energy: -134.671765 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -193.782518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.782518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.782518 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -57.283 Base-Backbone interact. energy: 0.135 local terms energy: -110.911473 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -765.221547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.221547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.221547 (E_RNA) where: Base-Base interactions energy: -530.562 where: short stacking energy: -216.928 Base-Backbone interact. energy: -1.366 local terms energy: -233.293248 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -68.285 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -704.208421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.208421 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -225.759 Base-Backbone interact. energy: -1.161 local terms energy: -233.045849 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -68.418 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -685.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.184791 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -215.649 Base-Backbone interact. energy: -0.746 local terms energy: -228.692390 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -621.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460065 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -169.724 Base-Backbone interact. energy: -1.154 local terms energy: -201.951819 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -44.745 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -628.904861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.904861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.904861 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.588 local terms energy: -207.850616 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -21.846 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -531.867109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.867109 (E_RNA) where: Base-Base interactions energy: -335.611 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.602 local terms energy: -195.654694 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -48.561 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -461.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.970523 (E_RNA) where: Base-Base interactions energy: -285.435 where: short stacking energy: -136.870 Base-Backbone interact. energy: -1.448 local terms energy: -175.087872 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -316.016022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.016022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.016022 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.727 local terms energy: -160.514770 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -259.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.055661 (E_RNA) where: Base-Base interactions energy: -127.858 where: short stacking energy: -59.879 Base-Backbone interact. energy: -1.087 local terms energy: -130.110875 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: 10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -207.461111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.461111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.461111 (E_RNA) where: Base-Base interactions energy: -76.306 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.747 local terms energy: -130.408323 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -0.608 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -754.412736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.412736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.412736 (E_RNA) where: Base-Base interactions energy: -525.310 where: short stacking energy: -219.624 Base-Backbone interact. energy: 0.450 local terms energy: -229.552793 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -65.191 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -699.452371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.452371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.452371 (E_RNA) where: Base-Base interactions energy: -470.316 where: short stacking energy: -217.085 Base-Backbone interact. energy: -0.712 local terms energy: -228.424576 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -60.653 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -663.682494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.682494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.682494 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -191.030 Base-Backbone interact. energy: -1.548 local terms energy: -220.130805 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -633.463061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.463061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.463061 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -167.255 Base-Backbone interact. energy: -1.153 local terms energy: -203.644618 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -614.546900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.546900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546900 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -173.924 Base-Backbone interact. energy: -2.214 local terms energy: -205.731256 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -50.016 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -533.077173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.077173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077173 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -159.102 Base-Backbone interact. energy: 0.348 local terms energy: -188.349894 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -472.589476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.589476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589476 (E_RNA) where: Base-Base interactions energy: -279.300 where: short stacking energy: -131.181 Base-Backbone interact. energy: -1.772 local terms energy: -191.516990 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -344.184409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184409 (E_RNA) where: Base-Base interactions energy: -189.991 where: short stacking energy: -90.280 Base-Backbone interact. energy: 1.828 local terms energy: -156.021563 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -294.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.903638 (E_RNA) where: Base-Base interactions energy: -162.971 where: short stacking energy: -84.752 Base-Backbone interact. energy: 0.199 local terms energy: -132.131335 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -191.614515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.614515 (E_RNA) where: Base-Base interactions energy: -74.532 where: short stacking energy: -61.909 Base-Backbone interact. energy: -2.157 local terms energy: -114.925674 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -765.790565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.790565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.790565 (E_RNA) where: Base-Base interactions energy: -529.257 where: short stacking energy: -220.958 Base-Backbone interact. energy: 2.040 local terms energy: -238.574166 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -62.284 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -700.437295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.437295 (E_RNA) where: Base-Base interactions energy: -465.564 where: short stacking energy: -225.030 Base-Backbone interact. energy: -0.587 local terms energy: -234.285607 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -30.358 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -695.301862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.301862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.301862 (E_RNA) where: Base-Base interactions energy: -475.332 where: short stacking energy: -211.187 Base-Backbone interact. energy: -1.000 local terms energy: -218.970225 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -622.439770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.439770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.439770 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -179.672 Base-Backbone interact. energy: -1.651 local terms energy: -200.919363 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -621.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.564709 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -184.015 Base-Backbone interact. energy: 0.948 local terms energy: -202.007361 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -539.572465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572465 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.668 local terms energy: -183.304628 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -461.369732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.369732 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.043 local terms energy: -169.788987 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -17.423 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -344.686049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.686049 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -90.372 Base-Backbone interact. energy: 0.035 local terms energy: -149.325213 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -16.140 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: 198 Temperature: 1.300000 Total energy: -295.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.581258 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -75.167 Base-Backbone interact. energy: 0.078 local terms energy: -134.667037 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -209.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716181 (E_RNA) where: Base-Base interactions energy: -73.581 where: short stacking energy: -63.715 Base-Backbone interact. energy: 0.295 local terms energy: -136.430153 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -0.786 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -764.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.146519 (E_RNA) where: Base-Base interactions energy: -530.715 where: short stacking energy: -210.995 Base-Backbone interact. energy: -0.836 local terms energy: -232.595030 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -60.883 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: 199 Temperature: 0.950000 Total energy: -717.043723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.043723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.043723 (E_RNA) where: Base-Base interactions energy: -498.252 where: short stacking energy: -210.563 Base-Backbone interact. energy: 0.431 local terms energy: -219.223260 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -672.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.635743 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -207.787 Base-Backbone interact. energy: -1.685 local terms energy: -223.028872 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -57.871 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -616.991570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.991570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.991570 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -181.495 Base-Backbone interact. energy: -1.542 local terms energy: -190.871537 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -620.881440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.881440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.881440 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -191.036 Base-Backbone interact. energy: 0.424 local terms energy: -205.919847 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -53.873 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -535.556269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556269 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.435 local terms energy: -184.315920 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -463.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.479889 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -130.459 Base-Backbone interact. energy: 1.296 local terms energy: -172.411045 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -31.234 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -357.853169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.853169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.853169 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -104.849 Base-Backbone interact. energy: -1.278 local terms energy: -142.999665 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -255.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184609 (E_RNA) where: Base-Base interactions energy: -123.765 where: short stacking energy: -62.537 Base-Backbone interact. energy: 2.713 local terms energy: -134.132529 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: 2.606 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -184.263280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.263280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.263280 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -53.111 Base-Backbone interact. energy: -1.823 local terms energy: -112.720174 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: 9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -764.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.044659 (E_RNA) where: Base-Base interactions energy: -532.397 where: short stacking energy: -227.749 Base-Backbone interact. energy: 0.428 local terms energy: -232.076066 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -710.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.704352 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.275 local terms energy: -233.652453 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -671.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.460085 (E_RNA) where: Base-Base interactions energy: -449.484 where: short stacking energy: -204.506 Base-Backbone interact. energy: -3.044 local terms energy: -218.932454 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -60.955 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -646.381559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.381559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.381559 (E_RNA) where: Base-Base interactions energy: -451.266 where: short stacking energy: -196.886 Base-Backbone interact. energy: 1.061 local terms energy: -196.176646 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -51.663 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -593.410500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410500 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.362 local terms energy: -201.041183 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -527.279051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279051 (E_RNA) where: Base-Base interactions energy: -335.969 where: short stacking energy: -148.225 Base-Backbone interact. energy: -1.854 local terms energy: -189.456904 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.818 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -457.533015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.533015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533015 (E_RNA) where: Base-Base interactions energy: -297.236 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.685 local terms energy: -158.611838 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -33.249 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -385.219032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219032 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -108.169 Base-Backbone interact. energy: 0.593 local terms energy: -149.181909 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -18.006 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -309.261807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.261807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.261807 (E_RNA) where: Base-Base interactions energy: -160.118 where: short stacking energy: -82.803 Base-Backbone interact. energy: 0.349 local terms energy: -149.492118 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -218.648674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.648674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.648674 (E_RNA) where: Base-Base interactions energy: -87.164 where: short stacking energy: -55.593 Base-Backbone interact. energy: -0.793 local terms energy: -130.691604 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -764.894137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.894137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.894137 (E_RNA) where: Base-Base interactions energy: -545.358 where: short stacking energy: -224.373 Base-Backbone interact. energy: 2.754 local terms energy: -222.289987 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -711.143417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.143417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.143417 (E_RNA) where: Base-Base interactions energy: -476.504 where: short stacking energy: -207.523 Base-Backbone interact. energy: -0.377 local terms energy: -234.262493 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -32.840 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -671.630837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.630837 (E_RNA) where: Base-Base interactions energy: -452.480 where: short stacking energy: -213.785 Base-Backbone interact. energy: -1.033 local terms energy: -218.117801 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -634.625222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.625222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.625222 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -180.148 Base-Backbone interact. energy: -1.905 local terms energy: -218.777361 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -57.518 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -604.899959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899959 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -172.180 Base-Backbone interact. energy: 0.238 local terms energy: -196.331365 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -532.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220083 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.162 local terms energy: -183.771946 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -465.718777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718777 (E_RNA) where: Base-Base interactions energy: -303.655 where: short stacking energy: -129.255 Base-Backbone interact. energy: 0.147 local terms energy: -162.211548 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -384.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.433002 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -105.863 Base-Backbone interact. energy: -0.948 local terms energy: -148.592813 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -313.495274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.495274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.495274 (E_RNA) where: Base-Base interactions energy: -179.285 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.019 local terms energy: -134.190583 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -6.750 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -247.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527174 (E_RNA) where: Base-Base interactions energy: -121.847 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.789 local terms energy: -124.891557 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -759.839625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.839625 (E_RNA) where: Base-Base interactions energy: -530.942 where: short stacking energy: -218.051 Base-Backbone interact. energy: 0.204 local terms energy: -229.101717 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -32.343 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -721.359411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.359411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.359411 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -207.996 Base-Backbone interact. energy: -0.800 local terms energy: -242.436079 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -61.100 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -652.915237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.915237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.915237 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.069 local terms energy: -204.606730 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -52.141 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -655.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.589244 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -194.049 Base-Backbone interact. energy: 0.048 local terms energy: -217.568483 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -53.810 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: 202 Temperature: 1.100000 Total energy: -619.710578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.710578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.710578 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -173.548 Base-Backbone interact. energy: -1.191 local terms energy: -195.066064 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -52.201 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -544.121818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121818 (E_RNA) where: Base-Base interactions energy: -352.770 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.163 local terms energy: -191.188810 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -41.326 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -471.577238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.577238 (E_RNA) where: Base-Base interactions energy: -294.543 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.844 local terms energy: -176.189275 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -395.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.999184 (E_RNA) where: Base-Base interactions energy: -245.867 where: short stacking energy: -120.016 Base-Backbone interact. energy: 4.740 local terms energy: -154.872661 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -317.466450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.466450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466450 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.631 local terms energy: -143.470425 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -9.654 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -258.383240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.383240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.383240 (E_RNA) where: Base-Base interactions energy: -128.408 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.612 local terms energy: -129.362746 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -9.208 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -748.288927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.288927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.288927 (E_RNA) where: Base-Base interactions energy: -514.739 where: short stacking energy: -209.951 Base-Backbone interact. energy: -1.105 local terms energy: -232.445559 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -706.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.900186 (E_RNA) where: Base-Base interactions energy: -476.579 where: short stacking energy: -206.924 Base-Backbone interact. energy: -0.029 local terms energy: -230.292215 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -34.696 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -645.921968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.921968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.921968 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -190.882 Base-Backbone interact. energy: -0.969 local terms energy: -207.378520 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -49.192 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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -672.121906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.121906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.121906 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -209.678 Base-Backbone interact. energy: -2.222 local terms energy: -229.948978 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -65.450 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: 203 Temperature: 1.100000 Total energy: -612.901393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901393 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -177.705 Base-Backbone interact. energy: 0.830 local terms energy: -205.853835 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -46.582 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -551.493821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493821 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.160 local terms energy: -188.796597 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.202 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -446.839590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.839590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.839590 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -132.284 Base-Backbone interact. energy: 2.514 local terms energy: -164.919351 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -27.036 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -356.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958102 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.456 local terms energy: -153.101577 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -16.684 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -295.194252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.194252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.194252 (E_RNA) where: Base-Base interactions energy: -157.019 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.485 local terms energy: -137.689879 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -9.125 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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -247.845722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.845722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.845722 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.155 local terms energy: -124.220278 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -745.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.658560 (E_RNA) where: Base-Base interactions energy: -511.331 where: short stacking energy: -194.682 Base-Backbone interact. energy: -0.712 local terms energy: -233.615723 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -703.953249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.953249 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -204.424 Base-Backbone interact. energy: 0.104 local terms energy: -231.813374 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -647.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.800049 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -185.223 Base-Backbone interact. energy: -0.464 local terms energy: -203.329745 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.335 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: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -673.016154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.016154 (E_RNA) where: Base-Base interactions energy: -461.978 where: short stacking energy: -197.548 Base-Backbone interact. energy: -2.795 local terms energy: -208.243192 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.989672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989672 (E_RNA) where: Base-Base interactions energy: -350.685 where: short stacking energy: -156.041 Base-Backbone interact. energy: 0.684 local terms energy: -206.988333 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -580.340687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340687 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.974 local terms energy: -192.945714 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -466.554666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.554666 (E_RNA) where: Base-Base interactions energy: -296.754 where: short stacking energy: -133.121 Base-Backbone interact. energy: 0.107 local terms energy: -169.908455 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.017 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -349.610112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610112 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.742 local terms energy: -134.832019 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -17.710 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -242.472319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.472319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.472319 (E_RNA) where: Base-Base interactions energy: -115.135 where: short stacking energy: -59.991 Base-Backbone interact. energy: 0.370 local terms energy: -127.707248 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: 5.599 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: 204 Temperature: 1.350000 Total energy: -208.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.650542 (E_RNA) where: Base-Base interactions energy: -99.985 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.864 local terms energy: -107.801197 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -749.283129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.283129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.283129 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -212.509 Base-Backbone interact. energy: -0.039 local terms energy: -220.679197 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -54.386 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -707.644160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.644160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.644160 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -232.761 Base-Backbone interact. energy: -0.526 local terms energy: -212.739779 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -36.402 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -648.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992472 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -191.079 Base-Backbone interact. energy: 0.220 local terms energy: -208.775278 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -660.612670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.612670 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -204.083 Base-Backbone interact. energy: -0.629 local terms energy: -214.789030 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -32.983 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.969860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969860 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.313 local terms energy: -195.279887 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -585.573575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573575 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.618 local terms energy: -184.369264 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.215 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -442.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.961131 (E_RNA) where: Base-Base interactions energy: -276.563 where: short stacking energy: -127.158 Base-Backbone interact. energy: 0.470 local terms energy: -166.867210 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -412.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403056 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -135.872 Base-Backbone interact. energy: 0.235 local terms energy: -136.453803 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -271.962850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.962850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.962850 (E_RNA) where: Base-Base interactions energy: -141.691 where: short stacking energy: -70.446 Base-Backbone interact. energy: 0.447 local terms energy: -130.718661 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -189.024164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.024164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.024164 (E_RNA) where: Base-Base interactions energy: -64.912 where: short stacking energy: -52.053 Base-Backbone interact. energy: -2.070 local terms energy: -122.042239 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: 3.574 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -744.891978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.891978 (E_RNA) where: Base-Base interactions energy: -522.543 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.747 local terms energy: -221.601321 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -59.760 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -709.803875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.803875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.803875 (E_RNA) where: Base-Base interactions energy: -471.987 where: short stacking energy: -212.535 Base-Backbone interact. energy: -0.152 local terms energy: -237.664236 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -28.433 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -650.095323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.095323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.095323 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -194.812 Base-Backbone interact. energy: -0.908 local terms energy: -202.549236 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -617.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061494 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -168.288 Base-Backbone interact. energy: 0.023 local terms energy: -194.754841 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.869008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869008 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.307 local terms energy: -186.587885 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -551.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043432 (E_RNA) where: Base-Base interactions energy: -354.544 where: short stacking energy: -182.976 Base-Backbone interact. energy: -1.301 local terms energy: -195.198616 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -394.137082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.137082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.137082 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.993 local terms energy: -151.955155 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -20.116 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -439.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.400486 (E_RNA) where: Base-Base interactions energy: -279.672 where: short stacking energy: -136.622 Base-Backbone interact. energy: 1.860 local terms energy: -161.587663 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -33.052 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -300.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.909739 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -93.402 Base-Backbone interact. energy: -1.005 local terms energy: -136.589864 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -200.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321395 (E_RNA) where: Base-Base interactions energy: -70.190 where: short stacking energy: -52.603 Base-Backbone interact. energy: 2.463 local terms energy: -132.594987 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -758.656490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.656490 (E_RNA) where: Base-Base interactions energy: -544.955 where: short stacking energy: -221.089 Base-Backbone interact. energy: -0.146 local terms energy: -213.555234 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -60.466 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -708.784862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.784862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.784862 (E_RNA) where: Base-Base interactions energy: -474.527 where: short stacking energy: -226.958 Base-Backbone interact. energy: -0.050 local terms energy: -234.208200 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -64.727 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -677.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490617 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -210.221 Base-Backbone interact. energy: 0.659 local terms energy: -229.902911 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -635.301913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.301913 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -182.880 Base-Backbone interact. energy: -1.263 local terms energy: -197.606585 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -595.309425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309425 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -173.653 Base-Backbone interact. energy: 1.644 local terms energy: -184.721830 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.888 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.024185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024185 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -150.767 Base-Backbone interact. energy: 0.137 local terms energy: -199.933787 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -40.703 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -393.439152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.439152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.439152 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -110.957 Base-Backbone interact. energy: 0.090 local terms energy: -134.718214 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -20.582 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -446.165024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.165024 (E_RNA) where: Base-Base interactions energy: -284.711 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.242 local terms energy: -161.212342 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -11.659 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -237.365961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365961 (E_RNA) where: Base-Base interactions energy: -105.681 where: short stacking energy: -68.790 Base-Backbone interact. energy: -1.339 local terms energy: -130.345683 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -1.304 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -222.082597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.082597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.082597 (E_RNA) where: Base-Base interactions energy: -91.348 where: short stacking energy: -61.770 Base-Backbone interact. energy: 0.034 local terms energy: -130.768509 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -759.752737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.752737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.752737 (E_RNA) where: Base-Base interactions energy: -528.688 where: short stacking energy: -210.329 Base-Backbone interact. energy: -0.579 local terms energy: -230.485320 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -62.927 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -712.051605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.051605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.051605 (E_RNA) where: Base-Base interactions energy: -492.981 where: short stacking energy: -225.929 Base-Backbone interact. energy: -1.693 local terms energy: -217.377252 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -675.347566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.347566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.347566 (E_RNA) where: Base-Base interactions energy: -444.291 where: short stacking energy: -193.987 Base-Backbone interact. energy: 0.580 local terms energy: -231.636517 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -31.407 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -638.468048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.468048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.468048 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.997 local terms energy: -208.503416 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -603.710054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.710054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.710054 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.974 local terms energy: -193.719138 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -45.155 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -558.207938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207938 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.777 local terms energy: -196.324967 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -485.056194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.056194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056194 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.194 local terms energy: -163.636844 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -25.060 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -372.190264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190264 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -105.643 Base-Backbone interact. energy: 1.069 local terms energy: -150.847904 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -256.183774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.183774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183774 (E_RNA) where: Base-Base interactions energy: -121.959 where: short stacking energy: -73.537 Base-Backbone interact. energy: -1.171 local terms energy: -133.053331 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: 1.249 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -182.772964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.772964 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.276 local terms energy: -127.390689 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: 5.576 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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -758.869674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.869674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.869674 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -218.227 Base-Backbone interact. energy: -1.413 local terms energy: -235.718552 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -705.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.071007 (E_RNA) where: Base-Base interactions energy: -484.191 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.422 local terms energy: -220.458666 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -673.369912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.369912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.369912 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -203.673 Base-Backbone interact. energy: -1.396 local terms energy: -221.830645 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -601.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755973 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -170.240 Base-Backbone interact. energy: -1.287 local terms energy: -196.194179 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.868 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -627.864942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.864942 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -178.579 Base-Backbone interact. energy: -1.141 local terms energy: -202.067147 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.352572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.352572 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -162.125 Base-Backbone interact. energy: -1.046 local terms energy: -189.816234 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.307 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -444.865314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.865314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.865314 (E_RNA) where: Base-Base interactions energy: -275.340 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.131 local terms energy: -169.394592 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -398.454018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.454018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.454018 (E_RNA) where: Base-Base interactions energy: -228.858 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.132 local terms energy: -169.464907 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -259.906231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.906231 (E_RNA) where: Base-Base interactions energy: -142.842 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.943 local terms energy: -116.121414 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -199.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.282940 (E_RNA) where: Base-Base interactions energy: -61.216 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.538 local terms energy: -137.529228 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -1.805 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -757.126758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.126758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.126758 (E_RNA) where: Base-Base interactions energy: -538.486 where: short stacking energy: -228.244 Base-Backbone interact. energy: 0.718 local terms energy: -219.358556 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -707.575963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.575963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.575963 (E_RNA) where: Base-Base interactions energy: -470.077 where: short stacking energy: -208.672 Base-Backbone interact. energy: -0.419 local terms energy: -237.080431 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -666.856777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.856777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.856777 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -206.532 Base-Backbone interact. energy: -0.746 local terms energy: -224.637169 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -631.317773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.317773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.317773 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.193 local terms energy: -206.394561 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -625.017211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.017211 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -180.640 Base-Backbone interact. energy: -1.234 local terms energy: -184.548098 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -45.552 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -542.679377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679377 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.147 local terms energy: -203.969463 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -399.697187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.697187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.697187 (E_RNA) where: Base-Base interactions energy: -253.588 where: short stacking energy: -122.655 Base-Backbone interact. energy: 3.812 local terms energy: -149.921170 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -24.655 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -438.583808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.583808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583808 (E_RNA) where: Base-Base interactions energy: -285.116 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.418 local terms energy: -153.050660 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -261.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.966474 (E_RNA) where: Base-Base interactions energy: -130.300 where: short stacking energy: -78.520 Base-Backbone interact. energy: -1.857 local terms energy: -129.809335 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -185.400118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.400118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.400118 (E_RNA) where: Base-Base interactions energy: -68.424 where: short stacking energy: -55.160 Base-Backbone interact. energy: -1.227 local terms energy: -115.749392 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -1.249 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -766.809326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.809326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.809326 (E_RNA) where: Base-Base interactions energy: -532.987 where: short stacking energy: -214.526 Base-Backbone interact. energy: -0.293 local terms energy: -233.529570 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -708.888154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.888154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.888154 (E_RNA) where: Base-Base interactions energy: -483.367 where: short stacking energy: -211.222 Base-Backbone interact. energy: -0.440 local terms energy: -225.081478 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -63.523 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: 211 Temperature: 1.000000 Total energy: -675.138958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.138958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.138958 (E_RNA) where: Base-Base interactions energy: -448.622 where: short stacking energy: -207.092 Base-Backbone interact. energy: 1.546 local terms energy: -228.063580 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -63.159 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -636.353770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.353770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.353770 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -165.203 Base-Backbone interact. energy: -2.290 local terms energy: -192.660291 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.989 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -616.825381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.825381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.825381 (E_RNA) where: Base-Base interactions energy: -410.117 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.355 local terms energy: -206.352900 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -52.797 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -540.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745541 (E_RNA) where: Base-Base interactions energy: -356.916 where: short stacking energy: -157.715 Base-Backbone interact. energy: -2.712 local terms energy: -181.118182 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -370.561795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.561795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561795 (E_RNA) where: Base-Base interactions energy: -221.319 where: short stacking energy: -116.461 Base-Backbone interact. energy: 0.623 local terms energy: -149.866460 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -438.118583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.118583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.118583 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.848 local terms energy: -168.384782 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -27.052 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -252.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.439544 (E_RNA) where: Base-Base interactions energy: -118.087 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.603 local terms energy: -133.750020 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -5.743 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: 211 Temperature: 1.350000 Total energy: -187.239651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239651 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -64.291 Base-Backbone interact. energy: 1.333 local terms energy: -117.434250 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -757.656360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.656360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.656360 (E_RNA) where: Base-Base interactions energy: -525.045 where: short stacking energy: -208.537 Base-Backbone interact. energy: -0.652 local terms energy: -231.959033 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -57.630 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: 212 Temperature: 0.950000 Total energy: -717.766968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.766968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.766968 (E_RNA) where: Base-Base interactions energy: -481.097 where: short stacking energy: -217.623 Base-Backbone interact. energy: -0.491 local terms energy: -236.178803 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -668.550690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.550690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.550690 (E_RNA) where: Base-Base interactions energy: -456.516 where: short stacking energy: -192.614 Base-Backbone interact. energy: 0.142 local terms energy: -212.176042 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -659.017519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.017519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.017519 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -197.135 Base-Backbone interact. energy: -0.761 local terms energy: -215.751802 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.684 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -601.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656185 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.513 local terms energy: -207.567893 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -556.496428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.496428 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -180.764 Base-Backbone interact. energy: -0.471 local terms energy: -184.312382 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.269 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -399.932334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.932334 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.353 local terms energy: -156.860534 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -17.655 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -349.247576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.247576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247576 (E_RNA) where: Base-Base interactions energy: -206.716 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.196 local terms energy: -142.336118 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -9.154 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: 212 Temperature: 1.300000 Total energy: -199.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.351414 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -71.316 Base-Backbone interact. energy: 1.916 local terms energy: -125.754573 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -227.948445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.948445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.948445 (E_RNA) where: Base-Base interactions energy: -101.449 where: short stacking energy: -68.671 Base-Backbone interact. energy: 0.484 local terms energy: -126.983545 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -3.467 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -745.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.740624 (E_RNA) where: Base-Base interactions energy: -509.717 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.393 local terms energy: -235.631090 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -60.462 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -724.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.990714 (E_RNA) where: Base-Base interactions energy: -494.195 where: short stacking energy: -223.082 Base-Backbone interact. energy: -0.420 local terms energy: -230.375905 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -667.058092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.058092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.058092 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.975 local terms energy: -227.589804 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -56.918 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -651.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.811090 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -205.520 Base-Backbone interact. energy: -0.368 local terms energy: -212.045893 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -594.267590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267590 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.936 local terms energy: -179.666930 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -542.155547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155547 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.385 local terms energy: -182.628461 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -32.192 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -455.023459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.023459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.023459 (E_RNA) where: Base-Base interactions energy: -287.851 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.457 local terms energy: -166.714955 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -26.807 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -339.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.925219 (E_RNA) where: Base-Base interactions energy: -187.043 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.165 local terms energy: -152.716801 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -12.158 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: 213 Temperature: 1.300000 Total energy: -187.752062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.752062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.752062 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.002 local terms energy: -114.912019 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: 6.940 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -217.539659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.539659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.539659 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.827 local terms energy: -112.098543 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: 2.249 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -747.963949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.963949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.963949 (E_RNA) where: Base-Base interactions energy: -515.664 where: short stacking energy: -203.584 Base-Backbone interact. energy: -1.555 local terms energy: -230.744424 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -681.690560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.690560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.690560 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -197.771 Base-Backbone interact. energy: -0.654 local terms energy: -218.615183 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -55.582 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -665.351590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.351590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.351590 (E_RNA) where: Base-Base interactions energy: -454.683 where: short stacking energy: -211.092 Base-Backbone interact. energy: 0.938 local terms energy: -211.606125 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -61.119 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -669.904121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.904121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.904121 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -183.598 Base-Backbone interact. energy: -0.679 local terms energy: -220.640014 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -33.731 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -607.755796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755796 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.619 local terms energy: -190.008633 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -56.096 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -554.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016874 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -171.403 Base-Backbone interact. energy: -1.872 local terms energy: -181.676165 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -44.369 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -465.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013443 (E_RNA) where: Base-Base interactions energy: -287.771 where: short stacking energy: -136.453 Base-Backbone interact. energy: 0.926 local terms energy: -178.168660 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -338.174110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.174110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.174110 (E_RNA) where: Base-Base interactions energy: -171.271 where: short stacking energy: -92.651 Base-Backbone interact. energy: -1.094 local terms energy: -165.808903 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -216.268484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.268484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.268484 (E_RNA) where: Base-Base interactions energy: -74.043 where: short stacking energy: -56.230 Base-Backbone interact. energy: 2.638 local terms energy: -144.863964 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -5.522 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -198.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.660050 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -52.285 Base-Backbone interact. energy: 0.547 local terms energy: -123.031860 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -747.967792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.967792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.967792 (E_RNA) where: Base-Base interactions energy: -519.340 where: short stacking energy: -221.003 Base-Backbone interact. energy: -1.078 local terms energy: -227.550175 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -693.663569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663569 (E_RNA) where: Base-Base interactions energy: -464.580 where: short stacking energy: -214.196 Base-Backbone interact. energy: -1.154 local terms energy: -227.929772 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -648.381970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.381970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.381970 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -191.773 Base-Backbone interact. energy: -0.713 local terms energy: -206.218262 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -660.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.879313 (E_RNA) where: Base-Base interactions energy: -454.211 where: short stacking energy: -198.548 Base-Backbone interact. energy: -2.322 local terms energy: -204.346120 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -634.990042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.990042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.990042 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -177.474 Base-Backbone interact. energy: -1.060 local terms energy: -207.204981 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -550.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738717 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.829 local terms energy: -187.737229 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -434.987562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.987562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987562 (E_RNA) where: Base-Base interactions energy: -273.852 where: short stacking energy: -127.986 Base-Backbone interact. energy: 1.846 local terms energy: -162.982058 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -25.870 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -305.817606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.817606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.817606 (E_RNA) where: Base-Base interactions energy: -152.414 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.844 local terms energy: -152.559478 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -10.176 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -228.968804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.968804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968804 (E_RNA) where: Base-Base interactions energy: -79.196 where: short stacking energy: -60.651 Base-Backbone interact. energy: -1.466 local terms energy: -148.306260 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -213.851482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851482 (E_RNA) where: Base-Base interactions energy: -99.340 where: short stacking energy: -50.158 Base-Backbone interact. energy: 3.807 local terms energy: -118.318070 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -762.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.371487 (E_RNA) where: Base-Base interactions energy: -534.104 where: short stacking energy: -216.703 Base-Backbone interact. energy: -0.942 local terms energy: -227.325073 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -701.834680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.834680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.834680 (E_RNA) where: Base-Base interactions energy: -469.414 where: short stacking energy: -214.057 Base-Backbone interact. energy: 1.143 local terms energy: -233.564044 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -686.715556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.715556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.715556 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -194.422 Base-Backbone interact. energy: -0.385 local terms energy: -201.721878 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -655.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.301105 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.124 local terms energy: -221.518595 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -29.982 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -636.807456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.807456 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -180.775 Base-Backbone interact. energy: -0.991 local terms energy: -207.922195 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -53.126 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.911000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911000 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.062 local terms energy: -184.745203 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -444.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.588901 (E_RNA) where: Base-Base interactions energy: -278.280 where: short stacking energy: -124.165 Base-Backbone interact. energy: -1.262 local terms energy: -165.046863 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -328.186466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.186466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.186466 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.467 local terms energy: -145.175485 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -17.241 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -215.315361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.315361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.315361 (E_RNA) where: Base-Base interactions energy: -70.245 where: short stacking energy: -63.744 Base-Backbone interact. energy: 0.976 local terms energy: -146.045911 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: 0.129 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -210.796805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.796805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.796805 (E_RNA) where: Base-Base interactions energy: -84.419 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.140 local terms energy: -126.237928 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -9.422 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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -754.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.264906 (E_RNA) where: Base-Base interactions energy: -522.164 where: short stacking energy: -212.833 Base-Backbone interact. energy: -2.693 local terms energy: -229.408043 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -682.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.546451 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -200.039 Base-Backbone interact. energy: -1.918 local terms energy: -201.459871 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -660.823156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.823156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.823156 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -194.446 Base-Backbone interact. energy: -2.151 local terms energy: -229.069713 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -631.788331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.788331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.788331 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -192.575 Base-Backbone interact. energy: -1.747 local terms energy: -210.888925 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -644.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.663137 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -184.654 Base-Backbone interact. energy: -0.494 local terms energy: -210.361992 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -600.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845774 (E_RNA) where: Base-Base interactions energy: -410.202 where: short stacking energy: -176.785 Base-Backbone interact. energy: -2.003 local terms energy: -188.640544 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -445.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.754784 (E_RNA) where: Base-Base interactions energy: -295.338 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.896 local terms energy: -149.520875 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -25.336 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -344.071473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.071473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.071473 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -100.138 Base-Backbone interact. energy: -1.650 local terms energy: -142.675012 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -17.501 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -240.081238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.081238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081238 (E_RNA) where: Base-Base interactions energy: -113.246 where: short stacking energy: -63.117 Base-Backbone interact. energy: -1.102 local terms energy: -125.733356 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -218.217579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.217579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.217579 (E_RNA) where: Base-Base interactions energy: -77.752 where: short stacking energy: -65.210 Base-Backbone interact. energy: 0.580 local terms energy: -141.045655 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -748.055627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.055627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.055627 (E_RNA) where: Base-Base interactions energy: -524.556 where: short stacking energy: -215.430 Base-Backbone interact. energy: -0.204 local terms energy: -223.295078 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -59.206 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -697.460052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.460052 (E_RNA) where: Base-Base interactions energy: -475.231 where: short stacking energy: -212.951 Base-Backbone interact. energy: -1.188 local terms energy: -221.041487 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -636.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.464452 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -195.479 Base-Backbone interact. energy: -0.378 local terms energy: -215.592729 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -632.068479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.068479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.068479 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.053 local terms energy: -212.035161 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -623.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.949080 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -178.270 Base-Backbone interact. energy: -2.629 local terms energy: -208.326826 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -49.715 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -570.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141294 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -174.626 Base-Backbone interact. energy: 0.062 local terms energy: -182.177712 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.581 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -428.393194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.393194 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.500 local terms energy: -153.267064 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -25.547 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -319.970941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.970941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.970941 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -81.697 Base-Backbone interact. energy: -0.428 local terms energy: -156.855030 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -264.761544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.761544 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -57.869 Base-Backbone interact. energy: 0.487 local terms energy: -146.444014 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -185.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.402624 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.112 local terms energy: -113.456403 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: 11.089 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -765.312523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.312523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.312523 (E_RNA) where: Base-Base interactions energy: -524.077 where: short stacking energy: -221.748 Base-Backbone interact. energy: -1.185 local terms energy: -240.051004 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -693.545226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.545226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.545226 (E_RNA) where: Base-Base interactions energy: -471.435 where: short stacking energy: -213.541 Base-Backbone interact. energy: -1.790 local terms energy: -220.319784 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -61.862 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -672.163858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.163858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.163858 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -201.514 Base-Backbone interact. energy: -0.079 local terms energy: -226.860049 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -637.697256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.697256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.697256 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -190.235 Base-Backbone interact. energy: -1.334 local terms energy: -213.062924 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -33.901 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -626.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.063824 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -199.383 Base-Backbone interact. energy: -0.746 local terms energy: -208.784514 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -549.454559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454559 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -159.929 Base-Backbone interact. energy: 2.299 local terms energy: -188.910003 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -450.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949569 (E_RNA) where: Base-Base interactions energy: -292.827 where: short stacking energy: -121.990 Base-Backbone interact. energy: -1.669 local terms energy: -156.453941 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.030 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -283.035528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.035528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035528 (E_RNA) where: Base-Base interactions energy: -142.058 where: short stacking energy: -65.119 Base-Backbone interact. energy: 0.300 local terms energy: -141.277097 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -2.230 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -330.530466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.530466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.530466 (E_RNA) where: Base-Base interactions energy: -185.485 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.600 local terms energy: -144.445132 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -14.275 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -200.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.125588 (E_RNA) where: Base-Base interactions energy: -65.335 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.835 local terms energy: -133.955876 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -8.606 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -764.142330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.142330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.142330 (E_RNA) where: Base-Base interactions energy: -526.534 where: short stacking energy: -222.187 Base-Backbone interact. energy: 1.183 local terms energy: -238.791354 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -678.501659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.501659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.501659 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -200.272 Base-Backbone interact. energy: -3.528 local terms energy: -221.361651 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -667.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.123737 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.337 local terms energy: -225.997343 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -636.708587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.708587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.708587 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.428 local terms energy: -202.003610 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -611.756323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756323 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -178.875 Base-Backbone interact. energy: 1.959 local terms energy: -210.438533 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -46.556 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -540.796537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796537 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.539 local terms energy: -187.753239 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -453.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792789 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.761 local terms energy: -173.531712 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -276.759844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.759844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.759844 (E_RNA) where: Base-Base interactions energy: -142.800 where: short stacking energy: -85.508 Base-Backbone interact. energy: -0.550 local terms energy: -133.409685 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -323.663307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.663307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.663307 (E_RNA) where: Base-Base interactions energy: -169.054 where: short stacking energy: -94.371 Base-Backbone interact. energy: 1.437 local terms energy: -156.046170 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -187.373895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.373895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.373895 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.422 local terms energy: -128.601834 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -756.962208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.962208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.962208 (E_RNA) where: Base-Base interactions energy: -526.843 where: short stacking energy: -214.254 Base-Backbone interact. energy: -0.628 local terms energy: -229.490661 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -670.178878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.178878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.178878 (E_RNA) where: Base-Base interactions energy: -453.579 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.852 local terms energy: -215.748056 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -669.882174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.882174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.882174 (E_RNA) where: Base-Base interactions energy: -452.581 where: short stacking energy: -204.376 Base-Backbone interact. energy: 0.078 local terms energy: -217.379730 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -58.339 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: 221 Temperature: 1.050000 Total energy: -625.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.883959 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -189.864 Base-Backbone interact. energy: -1.450 local terms energy: -203.055202 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -58.235 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -615.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.482877 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -194.762 Base-Backbone interact. energy: 0.490 local terms energy: -196.957275 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -54.068 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.216103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216103 (E_RNA) where: Base-Base interactions energy: -344.140 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.668 local terms energy: -185.408354 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -478.427403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.427403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427403 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -147.952 Base-Backbone interact. energy: 6.705 local terms energy: -179.322629 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -34.429 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -362.581147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581147 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -121.999 Base-Backbone interact. energy: 0.728 local terms energy: -139.810751 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -288.587194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.587194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.587194 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.744 local terms energy: -130.063056 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -216.264855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.264855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264855 (E_RNA) where: Base-Base interactions energy: -97.625 where: short stacking energy: -61.534 Base-Backbone interact. energy: 1.786 local terms energy: -120.425476 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -762.002002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.002002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.002002 (E_RNA) where: Base-Base interactions energy: -520.485 where: short stacking energy: -216.527 Base-Backbone interact. energy: 1.982 local terms energy: -243.499552 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -34.584 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -668.332533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.332533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332533 (E_RNA) where: Base-Base interactions energy: -448.356 where: short stacking energy: -188.251 Base-Backbone interact. energy: -1.053 local terms energy: -218.923974 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -658.005979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.005979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.005979 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -181.688 Base-Backbone interact. energy: -0.982 local terms energy: -215.020181 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -52.868 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -656.153236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.153236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.153236 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.587 local terms energy: -220.980436 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -604.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746545 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -185.890 Base-Backbone interact. energy: -1.025 local terms energy: -175.727643 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -531.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709327 (E_RNA) where: Base-Base interactions energy: -353.162 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.431 local terms energy: -178.117061 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -40.972 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -462.264496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264496 (E_RNA) where: Base-Base interactions energy: -293.043 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.369 local terms energy: -168.852765 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -30.021 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -322.463522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463522 (E_RNA) where: Base-Base interactions energy: -182.875 where: short stacking energy: -107.161 Base-Backbone interact. energy: 1.790 local terms energy: -141.378576 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -310.960103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.960103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.960103 (E_RNA) where: Base-Base interactions energy: -178.100 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.716 local terms energy: -132.143655 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -258.177096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.177096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.177096 (E_RNA) where: Base-Base interactions energy: -144.009 where: short stacking energy: -66.421 Base-Backbone interact. energy: -1.087 local terms energy: -113.080425 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: 4.337 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -751.927621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.927621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.927621 (E_RNA) where: Base-Base interactions energy: -524.740 where: short stacking energy: -218.312 Base-Backbone interact. energy: 0.169 local terms energy: -227.356563 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -681.234639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.234639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.234639 (E_RNA) where: Base-Base interactions energy: -472.320 where: short stacking energy: -196.224 Base-Backbone interact. energy: -3.449 local terms energy: -205.465142 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -634.996306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.996306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.996306 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -178.292 Base-Backbone interact. energy: -1.462 local terms energy: -212.942424 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -650.935179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.935179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.935179 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -202.472 Base-Backbone interact. energy: -2.989 local terms energy: -204.611474 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -640.289965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.289965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.289965 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -185.328 Base-Backbone interact. energy: -1.518 local terms energy: -203.753103 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -545.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.881186 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.530 local terms energy: -200.779590 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -475.220737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.220737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.220737 (E_RNA) where: Base-Base interactions energy: -300.959 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.005 local terms energy: -174.257364 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -24.556 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: 223 Temperature: 1.250000 Total energy: -326.927194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.927194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927194 (E_RNA) where: Base-Base interactions energy: -185.285 where: short stacking energy: -94.322 Base-Backbone interact. energy: 1.305 local terms energy: -142.946805 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -249.961683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961683 (E_RNA) where: Base-Base interactions energy: -138.431 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.746 local terms energy: -110.784071 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: 4.143 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -234.012378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.012378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.012378 (E_RNA) where: Base-Base interactions energy: -110.519 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.676 local terms energy: -122.816877 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -4.079 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -753.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.702500 (E_RNA) where: Base-Base interactions energy: -534.633 where: short stacking energy: -220.570 Base-Backbone interact. energy: 1.131 local terms energy: -220.200298 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -680.092227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.092227 (E_RNA) where: Base-Base interactions energy: -454.624 where: short stacking energy: -188.906 Base-Backbone interact. energy: -4.274 local terms energy: -221.193493 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -639.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.507503 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -200.171 Base-Backbone interact. energy: -0.118 local terms energy: -215.899206 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -660.812708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.812708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.812708 (E_RNA) where: Base-Base interactions energy: -449.417 where: short stacking energy: -183.255 Base-Backbone interact. energy: 1.491 local terms energy: -212.886230 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -621.896627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.896627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.896627 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.503 local terms energy: -206.752692 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -57.418 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -518.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029275 (E_RNA) where: Base-Base interactions energy: -338.150 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.390 local terms energy: -179.489442 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -40.939 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -469.520007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.520007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.520007 (E_RNA) where: Base-Base interactions energy: -298.423 where: short stacking energy: -133.927 Base-Backbone interact. energy: 0.150 local terms energy: -171.247037 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -28.908 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -310.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.978157 (E_RNA) where: Base-Base interactions energy: -167.734 where: short stacking energy: -102.850 Base-Backbone interact. energy: 1.728 local terms energy: -144.971875 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -294.922927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.922927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.922927 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.120 local terms energy: -141.427006 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -10.352 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -252.726283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726283 (E_RNA) where: Base-Base interactions energy: -129.623 where: short stacking energy: -76.704 Base-Backbone interact. energy: 2.679 local terms energy: -125.782753 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -744.848330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.848330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.848330 (E_RNA) where: Base-Base interactions energy: -524.484 where: short stacking energy: -218.856 Base-Backbone interact. energy: -1.589 local terms energy: -218.775188 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -661.244713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.244713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.244713 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -199.477 Base-Backbone interact. energy: -0.114 local terms energy: -233.414026 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -63.881 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -657.009765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.009765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.009765 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.620 local terms energy: -207.834164 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -657.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.659529 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.901 local terms energy: -223.675402 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -625.982735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.982735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.982735 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -183.431 Base-Backbone interact. energy: -1.796 local terms energy: -210.155311 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -545.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149639 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.081 local terms energy: -180.514763 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -472.467190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.467190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467190 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -148.309 Base-Backbone interact. energy: -3.064 local terms energy: -172.921092 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.540 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -301.820815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.820815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.820815 (E_RNA) where: Base-Base interactions energy: -142.958 where: short stacking energy: -96.408 Base-Backbone interact. energy: 0.643 local terms energy: -159.505687 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -12.077 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -284.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.724657 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -104.148 Base-Backbone interact. energy: 0.599 local terms energy: -141.908545 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -21.590 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -264.337330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.337330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.337330 (E_RNA) where: Base-Base interactions energy: -142.122 where: short stacking energy: -86.521 Base-Backbone interact. energy: 0.856 local terms energy: -123.072100 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -758.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.368309 (E_RNA) where: Base-Base interactions energy: -538.741 where: short stacking energy: -207.544 Base-Backbone interact. energy: 2.001 local terms energy: -221.628517 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -677.546136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.546136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.546136 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -211.289 Base-Backbone interact. energy: -0.703 local terms energy: -231.841656 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -629.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.286593 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.959 local terms energy: -211.251682 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -643.867461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.867461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.867461 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -177.420 Base-Backbone interact. energy: -1.200 local terms energy: -199.820450 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.757 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -622.157719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.157719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.157719 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -186.265 Base-Backbone interact. energy: -0.513 local terms energy: -195.379687 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -576.116861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116861 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.057 local terms energy: -175.818958 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -489.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483028 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.888 local terms energy: -169.876223 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -315.636857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.636857 (E_RNA) where: Base-Base interactions energy: -164.156 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.242 local terms energy: -151.239351 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -13.988 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -309.084136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084136 (E_RNA) where: Base-Base interactions energy: -173.359 where: short stacking energy: -89.385 Base-Backbone interact. energy: 1.259 local terms energy: -136.984875 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -15.121 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -262.420932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.420932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.420932 (E_RNA) where: Base-Base interactions energy: -142.592 where: short stacking energy: -67.463 Base-Backbone interact. energy: -1.300 local terms energy: -118.529386 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -770.681024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.681024 (E_RNA) where: Base-Base interactions energy: -534.662 where: short stacking energy: -226.279 Base-Backbone interact. energy: -1.029 local terms energy: -234.990187 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -677.918280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.918280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.918280 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -216.828 Base-Backbone interact. energy: 0.626 local terms energy: -220.878041 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -64.093 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -658.407567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.407567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.407567 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -194.247 Base-Backbone interact. energy: -1.312 local terms energy: -211.878688 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -634.771719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.771719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771719 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -178.004 Base-Backbone interact. energy: 0.010 local terms energy: -206.903771 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -652.960165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.960165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.960165 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -184.500 Base-Backbone interact. energy: -0.386 local terms energy: -210.366586 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -54.831 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -614.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166019 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -182.983 Base-Backbone interact. energy: 0.450 local terms energy: -198.630126 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -455.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.115142 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -137.115 Base-Backbone interact. energy: -1.436 local terms energy: -157.743759 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -23.913 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -308.832363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.832363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.832363 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -88.458 Base-Backbone interact. energy: -1.762 local terms energy: -138.082906 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -211.666098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.666098 (E_RNA) where: Base-Base interactions energy: -101.430 where: short stacking energy: -70.417 Base-Backbone interact. energy: -1.655 local terms energy: -108.580531 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: 3.430 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -301.047247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.047247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.047247 (E_RNA) where: Base-Base interactions energy: -172.275 where: short stacking energy: -97.778 Base-Backbone interact. energy: -1.064 local terms energy: -127.708982 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -22.054 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -760.347531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.347531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.347531 (E_RNA) where: Base-Base interactions energy: -536.437 where: short stacking energy: -217.306 Base-Backbone interact. energy: 2.784 local terms energy: -226.695218 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -675.925328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.925328 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -213.464 Base-Backbone interact. energy: -0.618 local terms energy: -229.483130 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -667.960879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.960879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.960879 (E_RNA) where: Base-Base interactions energy: -464.824 where: short stacking energy: -187.038 Base-Backbone interact. energy: 1.012 local terms energy: -204.149269 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.552 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -645.298381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.298381 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -184.442 Base-Backbone interact. energy: -1.270 local terms energy: -204.935338 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -50.854 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -643.545923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.545923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.545923 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.824 local terms energy: -206.661739 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -600.638515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638515 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.899 local terms energy: -175.360852 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -489.254898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254898 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -150.839 Base-Backbone interact. energy: -2.068 local terms energy: -172.160824 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -306.775037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.775037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775037 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.389 local terms energy: -153.235252 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -351.574879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574879 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -103.998 Base-Backbone interact. energy: 4.353 local terms energy: -150.630548 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -25.873 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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -195.837513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.837513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.837513 (E_RNA) where: Base-Base interactions energy: -77.320 where: short stacking energy: -47.955 Base-Backbone interact. energy: -1.705 local terms energy: -116.812918 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: 2.513 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -753.621075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.621075 (E_RNA) where: Base-Base interactions energy: -532.596 where: short stacking energy: -215.360 Base-Backbone interact. energy: 2.580 local terms energy: -223.605100 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -61.602 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: 229 Temperature: 0.950000 Total energy: -679.418250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.418250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.418250 (E_RNA) where: Base-Base interactions energy: -455.488 where: short stacking energy: -206.270 Base-Backbone interact. energy: -2.660 local terms energy: -221.269490 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -658.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.683922 (E_RNA) where: Base-Base interactions energy: -461.737 where: short stacking energy: -190.966 Base-Backbone interact. energy: 0.311 local terms energy: -197.257274 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.217 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -672.530913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.530913 (E_RNA) where: Base-Base interactions energy: -459.821 where: short stacking energy: -190.772 Base-Backbone interact. energy: -0.749 local terms energy: -211.961020 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -54.273 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -620.909597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.909597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.909597 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -177.533 Base-Backbone interact. energy: -0.657 local terms energy: -196.644889 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -54.621 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -578.228717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228717 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -159.595 Base-Backbone interact. energy: -1.343 local terms energy: -182.153606 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -42.867 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -472.684469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.684469 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -135.480 Base-Backbone interact. energy: -2.388 local terms energy: -175.855891 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -377.176170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.176170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.176170 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.567 local terms energy: -161.022792 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -305.734894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.734894 (E_RNA) where: Base-Base interactions energy: -166.074 where: short stacking energy: -83.590 Base-Backbone interact. energy: 0.462 local terms energy: -140.123699 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -17.002 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -251.448062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.448062 (E_RNA) where: Base-Base interactions energy: -118.099 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.220 local terms energy: -133.129196 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -1.472 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -742.171536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.171536 (E_RNA) where: Base-Base interactions energy: -513.259 where: short stacking energy: -194.645 Base-Backbone interact. energy: -1.379 local terms energy: -227.534068 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -676.760867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.760867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.760867 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -196.627 Base-Backbone interact. energy: -2.058 local terms energy: -241.705959 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -685.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.256822 (E_RNA) where: Base-Base interactions energy: -464.976 where: short stacking energy: -203.954 Base-Backbone interact. energy: -1.481 local terms energy: -218.800229 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -57.601 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -630.430715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.430715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.430715 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -169.849 Base-Backbone interact. energy: -1.527 local terms energy: -207.897496 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -645.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.262399 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.364 local terms energy: -228.036046 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -55.788 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.725568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.725568 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -163.910 Base-Backbone interact. energy: -1.161 local terms energy: -191.610436 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -33.633 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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -439.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.956052 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.290 local terms energy: -145.846912 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -395.387749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.387749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.387749 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.608 local terms energy: -161.897362 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -24.527 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -271.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726209 (E_RNA) where: Base-Base interactions energy: -123.431 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.280 local terms energy: -148.015378 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -268.051054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.051054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.051054 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -67.577 Base-Backbone interact. energy: -1.056 local terms energy: -127.935641 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -3.945 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -747.653473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.653473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.653473 (E_RNA) where: Base-Base interactions energy: -524.754 where: short stacking energy: -208.414 Base-Backbone interact. energy: 0.987 local terms energy: -223.887002 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -56.239 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -676.246450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.246450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.246450 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -212.782 Base-Backbone interact. energy: 0.100 local terms energy: -234.742668 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -650.282616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.282616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.282616 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -206.516 Base-Backbone interact. energy: -1.439 local terms energy: -217.414430 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -649.611881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.611881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.611881 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.415 local terms energy: -187.152814 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -595.261714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261714 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -159.059 Base-Backbone interact. energy: -1.721 local terms energy: -195.927502 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -28.571 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -629.454534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.454534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.454534 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -191.085 Base-Backbone interact. energy: -0.709 local terms energy: -203.804994 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -454.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267689 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -133.244 Base-Backbone interact. energy: -1.174 local terms energy: -147.387886 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -375.443968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.443968 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -105.719 Base-Backbone interact. energy: -0.279 local terms energy: -146.246311 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -21.496 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -264.507625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.507625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507625 (E_RNA) where: Base-Base interactions energy: -127.839 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.169 local terms energy: -136.499932 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -267.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.433239 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.912 local terms energy: -130.298759 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -4.268 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -681.039058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.039058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.039058 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.908 local terms energy: -219.505256 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -59.311 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -716.784534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.784534 (E_RNA) where: Base-Base interactions energy: -503.463 where: short stacking energy: -188.458 Base-Backbone interact. energy: -0.900 local terms energy: -212.421779 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -655.140464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.140464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.140464 (E_RNA) where: Base-Base interactions energy: -451.025 where: short stacking energy: -196.160 Base-Backbone interact. energy: -0.768 local terms energy: -203.347893 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -626.739923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.739923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.739923 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.168 local terms energy: -217.980662 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -52.108 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: 232 Temperature: 1.100000 Total energy: -659.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.077188 (E_RNA) where: Base-Base interactions energy: -455.170 where: short stacking energy: -186.913 Base-Backbone interact. energy: -1.288 local terms energy: -202.619231 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -57.275 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.753236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753236 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.219 local terms energy: -184.384060 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -33.184 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -422.592126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.592126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.592126 (E_RNA) where: Base-Base interactions energy: -248.715 where: short stacking energy: -119.727 Base-Backbone interact. energy: -2.244 local terms energy: -171.632979 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -452.579541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579541 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.132 local terms energy: -182.253187 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -37.478 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -284.929348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.929348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929348 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -83.491 Base-Backbone interact. energy: 1.133 local terms energy: -140.783921 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -9.857 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -222.614085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.614085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.614085 (E_RNA) where: Base-Base interactions energy: -92.227 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.795 local terms energy: -129.592504 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -683.578442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.578442 (E_RNA) where: Base-Base interactions energy: -465.203 where: short stacking energy: -186.118 Base-Backbone interact. energy: -0.426 local terms energy: -217.949281 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -724.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.763971 (E_RNA) where: Base-Base interactions energy: -494.955 where: short stacking energy: -205.854 Base-Backbone interact. energy: -0.908 local terms energy: -228.901497 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -652.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.585069 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -183.308 Base-Backbone interact. energy: -2.207 local terms energy: -204.303730 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -51.655 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -704.301735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.301735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.301735 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -203.567 Base-Backbone interact. energy: -1.949 local terms energy: -217.492851 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -28.591 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -632.370160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.370160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370160 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -200.367 Base-Backbone interact. energy: -1.920 local terms energy: -197.314711 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -598.667624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667624 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.492 local terms energy: -188.456399 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -412.527534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.527534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.527534 (E_RNA) where: Base-Base interactions energy: -240.136 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.065 local terms energy: -172.326225 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -23.161 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -457.950135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.950135 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -125.676 Base-Backbone interact. energy: 2.243 local terms energy: -180.947972 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -288.582691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.582691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.582691 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.327 local terms energy: -149.467324 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -9.141 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: 233 Temperature: 1.350000 Total energy: -188.886115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.886115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.886115 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -49.961 Base-Backbone interact. energy: 0.966 local terms energy: -110.059847 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: 0.063 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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -742.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.021651 (E_RNA) where: Base-Base interactions energy: -509.503 where: short stacking energy: -199.331 Base-Backbone interact. energy: 0.067 local terms energy: -232.585492 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -684.104970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.104970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.104970 (E_RNA) where: Base-Base interactions energy: -449.982 where: short stacking energy: -203.706 Base-Backbone interact. energy: -1.252 local terms energy: -232.870812 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -35.736 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -705.577076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.577076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.577076 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -217.213 Base-Backbone interact. energy: -2.619 local terms energy: -213.609089 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -640.510500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.510500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.510500 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -177.355 Base-Backbone interact. energy: -2.723 local terms energy: -194.754263 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198044 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -159.380 Base-Backbone interact. energy: 2.361 local terms energy: -195.135497 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.126 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: 234 Temperature: 1.150000 Total energy: -616.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363111 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -185.590 Base-Backbone interact. energy: -1.490 local terms energy: -214.615555 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -443.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.159969 (E_RNA) where: Base-Base interactions energy: -267.477 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.750 local terms energy: -174.932560 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -420.195366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195366 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -119.501 Base-Backbone interact. energy: -2.088 local terms energy: -160.793931 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -293.567496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.567496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.567496 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -80.721 Base-Backbone interact. energy: -1.189 local terms energy: -126.009216 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -172.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.585002 (E_RNA) where: Base-Base interactions energy: -55.658 where: short stacking energy: -52.446 Base-Backbone interact. energy: 1.001 local terms energy: -117.928535 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -4.147 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -740.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.913553 (E_RNA) where: Base-Base interactions energy: -503.760 where: short stacking energy: -204.589 Base-Backbone interact. energy: -0.971 local terms energy: -236.182764 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -766.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.737389 (E_RNA) where: Base-Base interactions energy: -529.696 where: short stacking energy: -227.129 Base-Backbone interact. energy: -1.374 local terms energy: -235.668020 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -69.215 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -677.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.144343 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -200.213 Base-Backbone interact. energy: -2.559 local terms energy: -226.381368 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -63.193 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -635.559066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.559066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559066 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -166.608 Base-Backbone interact. energy: 0.973 local terms energy: -203.135886 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -53.441 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.866859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866859 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -168.337 Base-Backbone interact. energy: 1.234 local terms energy: -204.827686 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.860 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -588.290698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290698 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -182.326 Base-Backbone interact. energy: -1.922 local terms energy: -195.117791 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -436.880566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880566 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.704 local terms energy: -161.615637 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -384.202671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.202671 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -112.579 Base-Backbone interact. energy: -1.859 local terms energy: -154.294357 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -22.767 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: 235 Temperature: 1.300000 Total energy: -314.397170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397170 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -99.899 Base-Backbone interact. energy: -1.302 local terms energy: -133.588665 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -12.873 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -195.441687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.441687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.441687 (E_RNA) where: Base-Base interactions energy: -73.706 where: short stacking energy: -67.675 Base-Backbone interact. energy: -1.147 local terms energy: -120.588924 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: 1.547 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -747.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.830839 (E_RNA) where: Base-Base interactions energy: -513.968 where: short stacking energy: -237.301 Base-Backbone interact. energy: -0.008 local terms energy: -233.855374 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -740.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.312632 (E_RNA) where: Base-Base interactions energy: -513.746 where: short stacking energy: -219.097 Base-Backbone interact. energy: -0.891 local terms energy: -225.676141 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -28.683 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -666.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.328939 (E_RNA) where: Base-Base interactions energy: -460.096 where: short stacking energy: -206.405 Base-Backbone interact. energy: -1.351 local terms energy: -204.881391 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -642.719549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.719549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.719549 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -187.649 Base-Backbone interact. energy: -0.890 local terms energy: -208.207144 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -607.424539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424539 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.279 local terms energy: -198.361720 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -55.217 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -561.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743066 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.205 local terms energy: -200.614014 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -391.186587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186587 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -106.858 Base-Backbone interact. energy: -1.300 local terms energy: -162.150796 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -439.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.951092 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.149 local terms energy: -152.590671 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -218.754718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.754718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.754718 (E_RNA) where: Base-Base interactions energy: -85.198 where: short stacking energy: -81.553 Base-Backbone interact. energy: 0.850 local terms energy: -134.405976 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -292.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.209723 (E_RNA) where: Base-Base interactions energy: -151.312 where: short stacking energy: -88.659 Base-Backbone interact. energy: -1.516 local terms energy: -139.381554 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -758.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.927742 (E_RNA) where: Base-Base interactions energy: -520.426 where: short stacking energy: -237.119 Base-Backbone interact. energy: 0.938 local terms energy: -239.439636 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -70.353 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -731.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.936820 (E_RNA) where: Base-Base interactions energy: -512.422 where: short stacking energy: -210.213 Base-Backbone interact. energy: 0.460 local terms energy: -219.974830 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -688.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.524354 (E_RNA) where: Base-Base interactions energy: -466.835 where: short stacking energy: -209.140 Base-Backbone interact. energy: -0.808 local terms energy: -220.881123 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -642.891262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.891262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.891262 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -201.314 Base-Backbone interact. energy: -3.278 local terms energy: -205.852804 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -629.554477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.554477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.554477 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -178.026 Base-Backbone interact. energy: -0.355 local terms energy: -202.349437 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -54.600 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -556.151919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151919 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -161.746 Base-Backbone interact. energy: -1.838 local terms energy: -184.267311 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -40.390 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -403.135275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.135275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135275 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -120.907 Base-Backbone interact. energy: 0.787 local terms energy: -147.228168 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -17.942 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -369.112841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.112841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.112841 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -98.352 Base-Backbone interact. energy: 2.473 local terms energy: -155.060541 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -267.136196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.136196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.136196 (E_RNA) where: Base-Base interactions energy: -118.108 where: short stacking energy: -68.671 Base-Backbone interact. energy: 1.173 local terms energy: -150.201000 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -280.155546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155546 (E_RNA) where: Base-Base interactions energy: -157.544 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.042 local terms energy: -122.568876 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -747.322583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.322583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.322583 (E_RNA) where: Base-Base interactions energy: -516.995 where: short stacking energy: -214.033 Base-Backbone interact. energy: -0.748 local terms energy: -229.579675 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -741.164449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.164449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.164449 (E_RNA) where: Base-Base interactions energy: -505.270 where: short stacking energy: -222.307 Base-Backbone interact. energy: 0.167 local terms energy: -236.062151 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -668.838530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.838530 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -196.536 Base-Backbone interact. energy: -1.598 local terms energy: -219.897077 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -656.430008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.430008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.430008 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -192.132 Base-Backbone interact. energy: 0.546 local terms energy: -212.617127 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -613.864365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.864365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.864365 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -181.482 Base-Backbone interact. energy: 0.484 local terms energy: -203.593198 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -615.172131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.172131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.172131 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.912 local terms energy: -196.063691 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -394.980083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.980083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980083 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -102.341 Base-Backbone interact. energy: 1.339 local terms energy: -156.228383 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -373.413283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.413283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413283 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -108.409 Base-Backbone interact. energy: 0.536 local terms energy: -161.807586 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.634 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -307.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122670 (E_RNA) where: Base-Base interactions energy: -165.557 where: short stacking energy: -99.398 Base-Backbone interact. energy: 2.673 local terms energy: -144.238447 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -239.007608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.007608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007608 (E_RNA) where: Base-Base interactions energy: -107.302 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.703 local terms energy: -131.002092 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -1.920 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -737.571458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.571458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.571458 (E_RNA) where: Base-Base interactions energy: -506.716 where: short stacking energy: -211.386 Base-Backbone interact. energy: -0.510 local terms energy: -230.345314 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -59.489 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -751.830995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.830995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.830995 (E_RNA) where: Base-Base interactions energy: -519.023 where: short stacking energy: -237.565 Base-Backbone interact. energy: 0.036 local terms energy: -232.844195 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -668.042163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.042163 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.718 local terms energy: -216.441022 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -680.820768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.820768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.820768 (E_RNA) where: Base-Base interactions energy: -464.948 where: short stacking energy: -208.006 Base-Backbone interact. energy: -0.292 local terms energy: -215.580592 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -616.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647438 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -182.521 Base-Backbone interact. energy: -0.205 local terms energy: -202.196766 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -61.453 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -598.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547156 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -174.645 Base-Backbone interact. energy: 0.066 local terms energy: -190.738130 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -46.683 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -390.199389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.199389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.199389 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -116.723 Base-Backbone interact. energy: -1.260 local terms energy: -167.303992 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -24.774 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -323.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.222583 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.216 local terms energy: -139.211599 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -362.591780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.591780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.591780 (E_RNA) where: Base-Base interactions energy: -216.390 where: short stacking energy: -96.626 Base-Backbone interact. energy: -2.257 local terms energy: -143.944606 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -17.745 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -209.950713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.950713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.950713 (E_RNA) where: Base-Base interactions energy: -100.021 where: short stacking energy: -55.394 Base-Backbone interact. energy: 0.064 local terms energy: -109.994149 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -763.154625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.154625 (E_RNA) where: Base-Base interactions energy: -520.680 where: short stacking energy: -234.999 Base-Backbone interact. energy: -0.874 local terms energy: -241.600809 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -739.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.524731 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -209.207 Base-Backbone interact. energy: -0.959 local terms energy: -223.171059 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -682.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.621309 (E_RNA) where: Base-Base interactions energy: -463.467 where: short stacking energy: -205.142 Base-Backbone interact. energy: -0.669 local terms energy: -218.485538 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -619.608365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.608365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608365 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -183.079 Base-Backbone interact. energy: -1.016 local terms energy: -200.237522 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -42.598 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: 240 Temperature: 1.100000 Total energy: -630.665765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.665765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.665765 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -177.265 Base-Backbone interact. energy: -1.121 local terms energy: -206.597243 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -566.593102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593102 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -160.414 Base-Backbone interact. energy: 0.052 local terms energy: -188.037898 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -40.957 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -390.760465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.760465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.760465 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.067 local terms energy: -158.764494 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -383.906137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906137 (E_RNA) where: Base-Base interactions energy: -220.038 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.109 local terms energy: -163.760004 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -350.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.958585 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.830 local terms energy: -147.711980 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -13.496 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.989258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.989258 (E_RNA) where: Base-Base interactions energy: -90.488 where: short stacking energy: -59.664 Base-Backbone interact. energy: 1.860 local terms energy: -108.361275 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -763.301425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.301425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.301425 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -241.934 Base-Backbone interact. energy: -1.067 local terms energy: -241.191786 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -71.861 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -739.716102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.716102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.716102 (E_RNA) where: Base-Base interactions energy: -513.689 where: short stacking energy: -217.461 Base-Backbone interact. energy: -1.114 local terms energy: -224.913021 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -681.754544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.754544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.754544 (E_RNA) where: Base-Base interactions energy: -449.317 where: short stacking energy: -206.265 Base-Backbone interact. energy: -0.334 local terms energy: -232.104218 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -646.110213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.110213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.110213 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -198.817 Base-Backbone interact. energy: 1.140 local terms energy: -203.728861 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -605.051463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051463 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -180.066 Base-Backbone interact. energy: -1.095 local terms energy: -209.655100 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -52.790 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.615637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615637 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.421 local terms energy: -182.595063 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -36.125 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -383.460871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460871 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.945 local terms energy: -154.283880 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -386.249512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.249512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249512 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.584 local terms energy: -167.201999 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -19.045 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -340.149899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149899 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -104.500 Base-Backbone interact. energy: -1.791 local terms energy: -145.589799 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -188.273391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273391 (E_RNA) where: Base-Base interactions energy: -61.199 where: short stacking energy: -49.795 Base-Backbone interact. energy: 1.393 local terms energy: -128.467816 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: 3.366 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -755.987193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.987193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.987193 (E_RNA) where: Base-Base interactions energy: -515.844 where: short stacking energy: -240.462 Base-Backbone interact. energy: -0.068 local terms energy: -240.074992 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -74.293 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -734.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.119478 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.007 local terms energy: -240.398392 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -683.870138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.870138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.870138 (E_RNA) where: Base-Base interactions energy: -462.257 where: short stacking energy: -199.196 Base-Backbone interact. energy: 0.058 local terms energy: -221.671426 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -646.176488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.176488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.176488 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.931 local terms energy: -214.925728 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -625.690514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.690514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690514 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.980 local terms energy: -198.388289 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -602.560848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560848 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -177.782 Base-Backbone interact. energy: -1.245 local terms energy: -194.941167 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -373.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526151 (E_RNA) where: Base-Base interactions energy: -210.960 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.523 local terms energy: -162.042459 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -394.635047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.635047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635047 (E_RNA) where: Base-Base interactions energy: -234.006 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.708 local terms energy: -159.920473 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -33.637 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -349.453361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.453361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453361 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -100.758 Base-Backbone interact. energy: 3.024 local terms energy: -141.531863 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -15.064 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -199.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.865976 (E_RNA) where: Base-Base interactions energy: -78.117 where: short stacking energy: -54.514 Base-Backbone interact. energy: 0.141 local terms energy: -121.890933 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: 7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -766.562872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.562872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.562872 (E_RNA) where: Base-Base interactions energy: -532.853 where: short stacking energy: -248.862 Base-Backbone interact. energy: -0.036 local terms energy: -233.673978 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -744.481841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.481841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.481841 (E_RNA) where: Base-Base interactions energy: -500.747 where: short stacking energy: -213.120 Base-Backbone interact. energy: 1.286 local terms energy: -245.020390 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -685.508235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.508235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.508235 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -212.459 Base-Backbone interact. energy: -0.316 local terms energy: -218.849820 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -62.393 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -644.624058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.624058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.624058 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -184.547 Base-Backbone interact. energy: -1.226 local terms energy: -203.173141 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -48.987 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -608.365590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365590 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -173.317 Base-Backbone interact. energy: 0.879 local terms energy: -203.049904 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -582.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679200 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.339 local terms energy: -191.822365 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -383.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.487496 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.799 local terms energy: -158.683710 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -19.813 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -359.269420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.269420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.269420 (E_RNA) where: Base-Base interactions energy: -220.804 where: short stacking energy: -105.474 Base-Backbone interact. energy: -1.809 local terms energy: -136.656536 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -13.123 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -352.021765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.021765 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -96.623 Base-Backbone interact. energy: -1.668 local terms energy: -134.124013 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -236.749544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749544 (E_RNA) where: Base-Base interactions energy: -122.634 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.535 local terms energy: -113.581184 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: 4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -761.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.038835 (E_RNA) where: Base-Base interactions energy: -520.946 where: short stacking energy: -234.916 Base-Backbone interact. energy: -1.141 local terms energy: -238.951605 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -739.350105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.350105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.350105 (E_RNA) where: Base-Base interactions energy: -515.087 where: short stacking energy: -211.660 Base-Backbone interact. energy: 1.180 local terms energy: -225.443703 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -698.203177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.203177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.203177 (E_RNA) where: Base-Base interactions energy: -467.243 where: short stacking energy: -217.050 Base-Backbone interact. energy: -0.369 local terms energy: -230.591802 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -63.316 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -645.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.824766 (E_RNA) where: Base-Base interactions energy: -453.503 where: short stacking energy: -188.626 Base-Backbone interact. energy: -1.148 local terms energy: -191.174023 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -619.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.847705 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.494 local terms energy: -207.347334 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -572.763728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763728 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -163.793 Base-Backbone interact. energy: -2.210 local terms energy: -183.646310 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -368.056705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.056705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.056705 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.442 local terms energy: -147.654054 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -15.407 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -386.039571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.039571 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -102.574 Base-Backbone interact. energy: -2.081 local terms energy: -154.059689 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -17.948 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -324.809277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.809277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.809277 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.647 local terms energy: -140.194993 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -12.279 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -260.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316619 (E_RNA) where: Base-Base interactions energy: -142.674 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.599 local terms energy: -117.043279 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -5.428 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -767.853598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.853598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.853598 (E_RNA) where: Base-Base interactions energy: -524.159 where: short stacking energy: -229.169 Base-Backbone interact. energy: -0.161 local terms energy: -243.533865 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -69.366 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -733.996012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.996012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.996012 (E_RNA) where: Base-Base interactions energy: -499.133 where: short stacking energy: -200.689 Base-Backbone interact. energy: -0.584 local terms energy: -234.279891 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -685.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.814253 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -201.885 Base-Backbone interact. energy: 0.676 local terms energy: -223.898193 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -62.282 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: 245 Temperature: 1.050000 Total energy: -661.273949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.273949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273949 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -182.979 Base-Backbone interact. energy: -0.883 local terms energy: -221.136156 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -639.943489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.943489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.943489 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -187.973 Base-Backbone interact. energy: 6.737 local terms energy: -205.402920 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -554.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901413 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.709 local terms energy: -189.957390 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.570 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -389.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.012926 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.321 local terms energy: -161.963151 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -19.612 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -361.668323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.668323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.668323 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -101.244 Base-Backbone interact. energy: 0.104 local terms energy: -150.630486 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -344.638254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.638254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.638254 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.704 local terms energy: -139.231514 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -18.851 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -235.461602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461602 (E_RNA) where: Base-Base interactions energy: -93.156 where: short stacking energy: -64.671 Base-Backbone interact. energy: 3.280 local terms energy: -145.584742 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -8.642 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -751.019124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.019124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.019124 (E_RNA) where: Base-Base interactions energy: -523.881 where: short stacking energy: -235.441 Base-Backbone interact. energy: 0.034 local terms energy: -227.171603 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -34.910 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -741.463556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.463556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.463556 (E_RNA) where: Base-Base interactions energy: -512.100 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.628 local terms energy: -228.735078 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -67.017 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -670.283514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.283514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283514 (E_RNA) where: Base-Base interactions energy: -457.899 where: short stacking energy: -202.836 Base-Backbone interact. energy: -1.097 local terms energy: -211.287434 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -60.342 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -657.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.013660 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -192.293 Base-Backbone interact. energy: -0.745 local terms energy: -211.594393 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -622.306659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.306659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.306659 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -180.613 Base-Backbone interact. energy: 2.776 local terms energy: -179.336660 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -555.927178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927178 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.566 local terms energy: -185.929442 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -43.739 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -429.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.977294 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -135.619 Base-Backbone interact. energy: -1.488 local terms energy: -177.156896 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -27.752 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -346.429789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.429789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.429789 (E_RNA) where: Base-Base interactions energy: -206.979 where: short stacking energy: -101.722 Base-Backbone interact. energy: 2.182 local terms energy: -141.632539 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -296.591135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591135 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -88.728 Base-Backbone interact. energy: -1.173 local terms energy: -129.046255 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -183.688251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.688251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.688251 (E_RNA) where: Base-Base interactions energy: -68.731 where: short stacking energy: -61.318 Base-Backbone interact. energy: 2.301 local terms energy: -117.258388 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -756.260036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.260036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.260036 (E_RNA) where: Base-Base interactions energy: -518.236 where: short stacking energy: -236.058 Base-Backbone interact. energy: -2.397 local terms energy: -235.627353 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -739.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.879052 (E_RNA) where: Base-Base interactions energy: -516.150 where: short stacking energy: -218.761 Base-Backbone interact. energy: -0.718 local terms energy: -223.011312 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -62.607 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: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -685.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.755736 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -210.287 Base-Backbone interact. energy: -0.348 local terms energy: -219.549073 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -653.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.703580 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -196.484 Base-Backbone interact. energy: -0.655 local terms energy: -207.412533 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -622.988513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.988513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.988513 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -182.129 Base-Backbone interact. energy: -1.591 local terms energy: -188.699427 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -587.952973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952973 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -181.751 Base-Backbone interact. energy: 0.780 local terms energy: -203.148726 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -423.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.163240 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -131.825 Base-Backbone interact. energy: -1.159 local terms energy: -163.154036 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -28.042 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -331.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.658044 (E_RNA) where: Base-Base interactions energy: -173.752 where: short stacking energy: -103.367 Base-Backbone interact. energy: -0.699 local terms energy: -157.206926 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -9.176 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -318.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.841637 (E_RNA) where: Base-Base interactions energy: -186.431 where: short stacking energy: -102.630 Base-Backbone interact. energy: 1.438 local terms energy: -133.848307 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -26.694 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: 247 Temperature: 1.350000 Total energy: -184.256510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.256510 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.943 local terms energy: -136.009642 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -750.712276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.712276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.712276 (E_RNA) where: Base-Base interactions energy: -522.673 where: short stacking energy: -207.253 Base-Backbone interact. energy: -0.998 local terms energy: -227.041460 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -34.206 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -747.234551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.234551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.234551 (E_RNA) where: Base-Base interactions energy: -523.564 where: short stacking energy: -227.685 Base-Backbone interact. energy: -3.955 local terms energy: -219.715432 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -669.588996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.588996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588996 (E_RNA) where: Base-Base interactions energy: -452.968 where: short stacking energy: -199.202 Base-Backbone interact. energy: -1.981 local terms energy: -214.640596 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -654.703027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.703027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.703027 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -186.847 Base-Backbone interact. energy: -0.375 local terms energy: -216.405890 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -622.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.036456 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -177.206 Base-Backbone interact. energy: -2.203 local terms energy: -193.655861 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.431987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431987 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -170.463 Base-Backbone interact. energy: -1.292 local terms energy: -193.779273 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -433.443110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.443110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443110 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -128.238 Base-Backbone interact. energy: 0.166 local terms energy: -174.142514 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -23.781 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -321.804971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804971 (E_RNA) where: Base-Base interactions energy: -173.148 where: short stacking energy: -106.858 Base-Backbone interact. energy: -0.184 local terms energy: -148.473617 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -19.255 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -293.300530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300530 (E_RNA) where: Base-Base interactions energy: -150.856 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.290 local terms energy: -142.154997 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -195.476205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.476205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.476205 (E_RNA) where: Base-Base interactions energy: -83.279 where: short stacking energy: -69.991 Base-Backbone interact. energy: -1.434 local terms energy: -110.763468 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: 5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -744.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.656688 (E_RNA) where: Base-Base interactions energy: -517.690 where: short stacking energy: -210.769 Base-Backbone interact. energy: -1.588 local terms energy: -225.378980 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -56.776 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -732.526147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.526147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.526147 (E_RNA) where: Base-Base interactions energy: -508.568 where: short stacking energy: -220.160 Base-Backbone interact. energy: -2.360 local terms energy: -221.598166 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -32.951 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: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -677.450181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.450181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.450181 (E_RNA) where: Base-Base interactions energy: -471.890 where: short stacking energy: -211.323 Base-Backbone interact. energy: -0.591 local terms energy: -204.968773 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -62.285 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -627.391287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.391287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.391287 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.293 local terms energy: -194.957231 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -635.986467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.986467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.986467 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -177.354 Base-Backbone interact. energy: -1.079 local terms energy: -210.547061 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -593.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351045 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.335 local terms energy: -202.353670 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -409.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.230753 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -118.346 Base-Backbone interact. energy: 0.194 local terms energy: -163.206301 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -29.653 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -317.632375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632375 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -93.273 Base-Backbone interact. energy: 5.918 local terms energy: -159.555211 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -272.337601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.337601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337601 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -77.405 Base-Backbone interact. energy: -1.028 local terms energy: -121.766301 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -190.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.412006 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.109 local terms energy: -122.660586 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -2.480 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -751.271851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.271851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.271851 (E_RNA) where: Base-Base interactions energy: -523.699 where: short stacking energy: -223.615 Base-Backbone interact. energy: -2.666 local terms energy: -224.906416 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -68.862 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -735.294444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.294444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.294444 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -215.102 Base-Backbone interact. energy: -0.929 local terms energy: -216.165683 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -62.038 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -674.628784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.628784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.628784 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -208.319 Base-Backbone interact. energy: -1.029 local terms energy: -202.193970 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -640.488269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.488269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.488269 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.693 local terms energy: -200.827624 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -625.015911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.015911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.015911 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -186.822 Base-Backbone interact. energy: -1.297 local terms energy: -197.660211 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -588.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352804 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -185.341 Base-Backbone interact. energy: -0.640 local terms energy: -205.592812 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -50.388 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -420.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592144 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.038 local terms energy: -159.513913 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -30.953 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -292.762655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.762655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.762655 (E_RNA) where: Base-Base interactions energy: -145.366 where: short stacking energy: -78.731 Base-Backbone interact. energy: -1.351 local terms energy: -146.045542 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -238.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.786843 (E_RNA) where: Base-Base interactions energy: -107.492 where: short stacking energy: -77.171 Base-Backbone interact. energy: -1.030 local terms energy: -130.264843 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -1.355 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -182.386918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.386918 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -55.627 Base-Backbone interact. energy: 3.129 local terms energy: -106.935507 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: 16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -750.952891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.952891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.952891 (E_RNA) where: Base-Base interactions energy: -514.106 where: short stacking energy: -217.477 Base-Backbone interact. energy: -2.947 local terms energy: -233.899249 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -750.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.374202 (E_RNA) where: Base-Base interactions energy: -524.687 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.520 local terms energy: -225.166731 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -29.512 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -684.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645927 (E_RNA) where: Base-Base interactions energy: -471.044 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.662 local terms energy: -212.940515 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -661.868174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.868174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.868174 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -188.564 Base-Backbone interact. energy: -0.801 local terms energy: -220.662226 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -55.520 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: 251 Temperature: 1.100000 Total energy: -636.727705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.727705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.727705 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -173.072 Base-Backbone interact. energy: -1.746 local terms energy: -215.904768 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -53.929 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -588.249889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249889 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -171.448 Base-Backbone interact. energy: -1.055 local terms energy: -201.124491 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -436.714516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.714516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.714516 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.862 local terms energy: -174.532108 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -369.151125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.151125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.151125 (E_RNA) where: Base-Base interactions energy: -211.854 where: short stacking energy: -108.111 Base-Backbone interact. energy: -1.660 local terms energy: -155.637106 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -18.977 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -243.409387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.409387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.409387 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.650 local terms energy: -134.556489 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -209.673944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673944 (E_RNA) where: Base-Base interactions energy: -86.634 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.056 local terms energy: -122.984067 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -751.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.551597 (E_RNA) where: Base-Base interactions energy: -523.028 where: short stacking energy: -226.206 Base-Backbone interact. energy: 2.293 local terms energy: -230.817029 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -726.088640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.088640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.088640 (E_RNA) where: Base-Base interactions energy: -497.125 where: short stacking energy: -200.251 Base-Backbone interact. energy: -3.110 local terms energy: -225.853582 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -693.296299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.296299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.296299 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -212.707 Base-Backbone interact. energy: -0.106 local terms energy: -208.169381 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -60.084 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -650.471748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.471748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.471748 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.956 local terms energy: -206.465330 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -603.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499808 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.769 local terms energy: -205.276275 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -53.790 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: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -594.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978372 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -187.593 Base-Backbone interact. energy: -1.278 local terms energy: -192.523602 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -401.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.792560 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -113.576 Base-Backbone interact. energy: -1.555 local terms energy: -159.579746 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -419.669304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.669304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.669304 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -112.218 Base-Backbone interact. energy: 1.042 local terms energy: -168.659903 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -253.266916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.266916 (E_RNA) where: Base-Base interactions energy: -124.526 where: short stacking energy: -71.705 Base-Backbone interact. energy: -0.793 local terms energy: -127.948271 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: 0.648 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -183.382184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382184 (E_RNA) where: Base-Base interactions energy: -60.359 where: short stacking energy: -48.712 Base-Backbone interact. energy: -2.853 local terms energy: -120.170164 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: 10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -763.724281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.724281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.724281 (E_RNA) where: Base-Base interactions energy: -519.910 where: short stacking energy: -216.338 Base-Backbone interact. energy: 1.301 local terms energy: -245.115725 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -65.042 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -708.712887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.712887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.712887 (E_RNA) where: Base-Base interactions energy: -480.352 where: short stacking energy: -228.174 Base-Backbone interact. energy: -0.551 local terms energy: -227.809426 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -718.511551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.511551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.511551 (E_RNA) where: Base-Base interactions energy: -498.580 where: short stacking energy: -207.072 Base-Backbone interact. energy: -1.798 local terms energy: -218.132729 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -597.134121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134121 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.400 local terms energy: -192.454911 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -628.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.767157 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -184.818 Base-Backbone interact. energy: -1.697 local terms energy: -186.504882 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -602.428612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.428612 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -166.745 Base-Backbone interact. energy: -1.405 local terms energy: -199.545515 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -392.236780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236780 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.738 local terms energy: -149.474727 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -293.762725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.762725 (E_RNA) where: Base-Base interactions energy: -138.201 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.049 local terms energy: -155.512943 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -370.960577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.960577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960577 (E_RNA) where: Base-Base interactions energy: -208.711 where: short stacking energy: -103.725 Base-Backbone interact. energy: 0.863 local terms energy: -163.112856 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -183.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.809689 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.347 local terms energy: -121.329588 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: 5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -761.744467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.744467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.744467 (E_RNA) where: Base-Base interactions energy: -519.819 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.730 local terms energy: -241.195795 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -691.441563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.441563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.441563 (E_RNA) where: Base-Base interactions energy: -462.564 where: short stacking energy: -209.438 Base-Backbone interact. energy: -1.160 local terms energy: -227.717476 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -719.976281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.976281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.976281 (E_RNA) where: Base-Base interactions energy: -503.041 where: short stacking energy: -206.114 Base-Backbone interact. energy: -0.661 local terms energy: -216.274494 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -36.320 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -631.454963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.454963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.454963 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -180.103 Base-Backbone interact. energy: 0.504 local terms energy: -202.730424 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -645.936962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.936962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.936962 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -179.803 Base-Backbone interact. energy: 0.441 local terms energy: -211.323960 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -595.693177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693177 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -182.079 Base-Backbone interact. energy: -1.009 local terms energy: -189.389142 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -389.447659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.447659 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -106.582 Base-Backbone interact. energy: -1.629 local terms energy: -167.614822 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -30.241 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -318.179676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.179676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.179676 (E_RNA) where: Base-Base interactions energy: -169.825 where: short stacking energy: -98.320 Base-Backbone interact. energy: -0.560 local terms energy: -147.795136 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -13.080 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -383.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843160 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.564 local terms energy: -142.842972 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -191.656800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.656800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.656800 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -44.135 Base-Backbone interact. energy: -0.340 local terms energy: -121.784267 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -751.454399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.454399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.454399 (E_RNA) where: Base-Base interactions energy: -527.999 where: short stacking energy: -224.071 Base-Backbone interact. energy: -1.048 local terms energy: -222.407437 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -27.427 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -731.717593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.717593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.717593 (E_RNA) where: Base-Base interactions energy: -494.438 where: short stacking energy: -212.294 Base-Backbone interact. energy: 0.821 local terms energy: -238.101191 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -674.537375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.537375 (E_RNA) where: Base-Base interactions energy: -466.350 where: short stacking energy: -198.027 Base-Backbone interact. energy: -0.978 local terms energy: -207.209491 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -61.440 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -668.667128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.667128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.667128 (E_RNA) where: Base-Base interactions energy: -454.654 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.799 local terms energy: -213.213709 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -57.994 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -605.075478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075478 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -169.608 Base-Backbone interact. energy: -1.097 local terms energy: -194.643139 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.788 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: 255 Temperature: 1.150000 Total energy: -596.854388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854388 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -165.486 Base-Backbone interact. energy: 0.911 local terms energy: -209.358774 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -51.683 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -412.593224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.593224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.593224 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -119.760 Base-Backbone interact. energy: -4.825 local terms energy: -168.338377 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -19.827 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -324.167311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.167311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.167311 (E_RNA) where: Base-Base interactions energy: -181.758 where: short stacking energy: -95.801 Base-Backbone interact. energy: 2.244 local terms energy: -144.653273 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -348.002078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.002078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.002078 (E_RNA) where: Base-Base interactions energy: -205.823 where: short stacking energy: -107.479 Base-Backbone interact. energy: -1.710 local terms energy: -140.469200 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -217.977927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977927 (E_RNA) where: Base-Base interactions energy: -91.836 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.229 local terms energy: -125.912565 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -8.035 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -749.533903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.533903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.533903 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -228.915 Base-Backbone interact. energy: -1.913 local terms energy: -240.583279 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -72.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -733.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.659826 (E_RNA) where: Base-Base interactions energy: -512.603 where: short stacking energy: -207.485 Base-Backbone interact. energy: -1.573 local terms energy: -219.484268 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -690.370168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.370168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.370168 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -209.507 Base-Backbone interact. energy: -0.268 local terms energy: -221.126572 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -667.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.368585 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -190.649 Base-Backbone interact. energy: -1.445 local terms energy: -218.220475 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -613.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044339 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -168.765 Base-Backbone interact. energy: -1.173 local terms energy: -190.213297 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -38.802 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.811441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811441 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -168.862 Base-Backbone interact. energy: -1.944 local terms energy: -188.423300 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -354.955150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955150 (E_RNA) where: Base-Base interactions energy: -202.471 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.123 local terms energy: -152.361322 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -400.778536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.778536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.778536 (E_RNA) where: Base-Base interactions energy: -241.030 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.707 local terms energy: -159.041612 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -380.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.793784 (E_RNA) where: Base-Base interactions energy: -224.100 where: short stacking energy: -107.530 Base-Backbone interact. energy: -1.088 local terms energy: -155.605750 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -254.953909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.953909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.953909 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -69.484 Base-Backbone interact. energy: 2.385 local terms energy: -135.644892 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -747.621083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.621083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.621083 (E_RNA) where: Base-Base interactions energy: -512.552 where: short stacking energy: -228.874 Base-Backbone interact. energy: -0.197 local terms energy: -234.872905 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -725.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.382341 (E_RNA) where: Base-Base interactions energy: -510.520 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.405 local terms energy: -214.457631 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -675.840026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.840026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.840026 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -208.008 Base-Backbone interact. energy: -0.117 local terms energy: -211.388382 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -25.393 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -660.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.125725 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -194.416 Base-Backbone interact. energy: -2.393 local terms energy: -215.060453 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -31.963 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -619.975871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.975871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.975871 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -188.864 Base-Backbone interact. energy: 0.966 local terms energy: -194.469820 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -53.749 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -575.273714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273714 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -175.727 Base-Backbone interact. energy: 0.259 local terms energy: -194.500441 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -355.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069984 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.872 local terms energy: -160.317214 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -16.343 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -409.025970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.025970 (E_RNA) where: Base-Base interactions energy: -251.003 where: short stacking energy: -126.343 Base-Backbone interact. energy: -2.434 local terms energy: -155.589240 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -371.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460724 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -105.887 Base-Backbone interact. energy: 0.336 local terms energy: -159.919584 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -226.305946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.305946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.305946 (E_RNA) where: Base-Base interactions energy: -97.520 where: short stacking energy: -66.468 Base-Backbone interact. energy: 1.057 local terms energy: -129.842254 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -749.084070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.084070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.084070 (E_RNA) where: Base-Base interactions energy: -505.506 where: short stacking energy: -225.707 Base-Backbone interact. energy: 0.109 local terms energy: -243.687349 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -729.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.783117 (E_RNA) where: Base-Base interactions energy: -499.700 where: short stacking energy: -196.583 Base-Backbone interact. energy: -0.529 local terms energy: -229.554372 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -56.378 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -687.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.531042 (E_RNA) where: Base-Base interactions energy: -457.490 where: short stacking energy: -189.476 Base-Backbone interact. energy: -0.929 local terms energy: -229.112195 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -648.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.028180 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -180.396 Base-Backbone interact. energy: -0.907 local terms energy: -194.890194 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -52.035 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.921256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921256 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.977 local terms energy: -187.716416 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -595.459030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459030 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -180.268 Base-Backbone interact. energy: -0.345 local terms energy: -200.773733 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.815 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -341.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054244 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.638 local terms energy: -150.329711 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -389.628074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628074 (E_RNA) where: Base-Base interactions energy: -232.523 where: short stacking energy: -122.627 Base-Backbone interact. energy: -1.007 local terms energy: -156.097702 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -20.501 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -405.900799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.900799 (E_RNA) where: Base-Base interactions energy: -252.172 where: short stacking energy: -113.634 Base-Backbone interact. energy: -1.247 local terms energy: -152.482303 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -19.390 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -183.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.715352 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -46.169 Base-Backbone interact. energy: -1.164 local terms energy: -113.320307 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -761.835061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.835061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.835061 (E_RNA) where: Base-Base interactions energy: -519.751 where: short stacking energy: -237.799 Base-Backbone interact. energy: -0.048 local terms energy: -242.035981 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -71.349 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -733.731670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.731670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.731670 (E_RNA) where: Base-Base interactions energy: -519.610 where: short stacking energy: -210.701 Base-Backbone interact. energy: -0.587 local terms energy: -213.534376 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -54.917 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -686.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.468178 (E_RNA) where: Base-Base interactions energy: -467.162 where: short stacking energy: -204.590 Base-Backbone interact. energy: -1.304 local terms energy: -218.002371 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -32.257 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -667.015920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.015920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.015920 (E_RNA) where: Base-Base interactions energy: -460.197 where: short stacking energy: -184.977 Base-Backbone interact. energy: -0.836 local terms energy: -205.982479 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -53.050 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -604.968710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968710 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -183.008 Base-Backbone interact. energy: -2.074 local terms energy: -190.211065 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.271581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271581 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -172.662 Base-Backbone interact. energy: -1.261 local terms energy: -191.851244 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -350.549563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549563 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -98.587 Base-Backbone interact. energy: 0.125 local terms energy: -165.466242 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -379.938934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938934 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -97.148 Base-Backbone interact. energy: -1.441 local terms energy: -152.691826 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -402.018056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.018056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.018056 (E_RNA) where: Base-Base interactions energy: -246.503 where: short stacking energy: -122.607 Base-Backbone interact. energy: -1.734 local terms energy: -153.781374 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -199.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384631 (E_RNA) where: Base-Base interactions energy: -72.657 where: short stacking energy: -57.109 Base-Backbone interact. energy: 2.242 local terms energy: -128.969265 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -6.075 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -750.469102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.469102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.469102 (E_RNA) where: Base-Base interactions energy: -513.854 where: short stacking energy: -222.166 Base-Backbone interact. energy: -2.016 local terms energy: -234.599361 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -32.065 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -709.122533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.122533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.122533 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -199.192 Base-Backbone interact. energy: 0.151 local terms energy: -211.515355 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -49.826 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -717.712496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.712496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.712496 (E_RNA) where: Base-Base interactions energy: -488.131 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.721 local terms energy: -228.860923 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -661.097392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.097392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.097392 (E_RNA) where: Base-Base interactions energy: -449.704 where: short stacking energy: -183.957 Base-Backbone interact. energy: -2.046 local terms energy: -209.347449 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.244 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -624.590187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.590187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.590187 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -182.378 Base-Backbone interact. energy: -1.278 local terms energy: -210.075502 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.764 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -583.257366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.257366 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -162.554 Base-Backbone interact. energy: 1.589 local terms energy: -181.066085 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -375.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.174018 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -106.508 Base-Backbone interact. energy: -1.548 local terms energy: -154.601535 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -342.172401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172401 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -104.824 Base-Backbone interact. energy: -2.068 local terms energy: -166.500719 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -322.691299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.691299 (E_RNA) where: Base-Base interactions energy: -190.184 where: short stacking energy: -88.782 Base-Backbone interact. energy: -2.331 local terms energy: -130.176477 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -10.711 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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -199.652899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.652899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.652899 (E_RNA) where: Base-Base interactions energy: -68.341 where: short stacking energy: -47.852 Base-Backbone interact. energy: 3.086 local terms energy: -134.397925 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -743.710932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.710932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.710932 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -227.470 Base-Backbone interact. energy: -1.875 local terms energy: -233.827585 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -68.599 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -709.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.308981 (E_RNA) where: Base-Base interactions energy: -487.335 where: short stacking energy: -214.277 Base-Backbone interact. energy: -0.976 local terms energy: -220.997799 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -691.092094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.092094 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -185.407 Base-Backbone interact. energy: -2.195 local terms energy: -206.083228 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -638.537839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.537839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.537839 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -197.921 Base-Backbone interact. energy: 0.922 local terms energy: -209.060576 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -58.838 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -653.629374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.629374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.629374 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -191.561 Base-Backbone interact. energy: 0.720 local terms energy: -206.036304 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -56.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -598.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271267 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.470 local terms energy: -195.882249 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -357.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909729 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -114.772 Base-Backbone interact. energy: 2.737 local terms energy: -151.738479 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -352.625620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.625620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.625620 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.747 local terms energy: -155.618190 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -28.717 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -279.403885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.403885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403885 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -66.496 Base-Backbone interact. energy: -1.489 local terms energy: -136.008985 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -199.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222183 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -69.396 Base-Backbone interact. energy: 0.485 local terms energy: -118.904641 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -727.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.577561 (E_RNA) where: Base-Base interactions energy: -488.232 where: short stacking energy: -207.507 Base-Backbone interact. energy: 1.104 local terms energy: -240.449392 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -728.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.480614 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -217.917 Base-Backbone interact. energy: -2.929 local terms energy: -231.037842 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -718.479460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.479460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.479460 (E_RNA) where: Base-Base interactions energy: -496.995 where: short stacking energy: -196.734 Base-Backbone interact. energy: -1.255 local terms energy: -220.229325 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -53.317 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: 262 Temperature: 1.050000 Total energy: -635.887983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.887983 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -189.134 Base-Backbone interact. energy: -1.423 local terms energy: -199.248498 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -51.306 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -612.567062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567062 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.431 local terms energy: -198.549675 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -583.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981448 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -168.143 Base-Backbone interact. energy: -1.247 local terms energy: -175.338911 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -371.811941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.811941 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.958 local terms energy: -167.707663 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -25.618 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -362.484396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.484396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484396 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -105.016 Base-Backbone interact. energy: -1.406 local terms energy: -143.178892 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -289.400140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.400140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.400140 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -89.058 Base-Backbone interact. energy: 2.898 local terms energy: -138.046371 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -179.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.654423 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -52.279 Base-Backbone interact. energy: 0.253 local terms energy: -120.167509 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: 7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -727.062185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.062185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.062185 (E_RNA) where: Base-Base interactions energy: -502.393 where: short stacking energy: -216.353 Base-Backbone interact. energy: -1.276 local terms energy: -223.392510 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -34.284 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -731.351100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.351100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.351100 (E_RNA) where: Base-Base interactions energy: -504.836 where: short stacking energy: -210.361 Base-Backbone interact. energy: 2.200 local terms energy: -228.715751 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -54.558 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -712.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.002966 (E_RNA) where: Base-Base interactions energy: -483.419 where: short stacking energy: -210.627 Base-Backbone interact. energy: -0.305 local terms energy: -228.279430 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -66.261 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -633.551045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.551045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.551045 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -195.331 Base-Backbone interact. energy: -1.320 local terms energy: -207.517455 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.495 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: 263 Temperature: 1.100000 Total energy: -620.631823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.631823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.631823 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -180.904 Base-Backbone interact. energy: -1.512 local terms energy: -204.751629 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -581.626969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626969 (E_RNA) where: Base-Base interactions energy: -377.866 where: short stacking energy: -148.005 Base-Backbone interact. energy: -1.055 local terms energy: -202.705787 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -46.245 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -350.389160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.389160 (E_RNA) where: Base-Base interactions energy: -187.069 where: short stacking energy: -102.181 Base-Backbone interact. energy: -1.030 local terms energy: -162.289220 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -323.408133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.408133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.408133 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -96.149 Base-Backbone interact. energy: -1.370 local terms energy: -141.254690 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -356.488879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.488879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.488879 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -105.537 Base-Backbone interact. energy: -1.618 local terms energy: -138.366677 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -179.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.858767 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -43.644 Base-Backbone interact. energy: 0.411 local terms energy: -120.270532 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: 8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -744.863755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.863755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.863755 (E_RNA) where: Base-Base interactions energy: -519.610 where: short stacking energy: -207.275 Base-Backbone interact. energy: 0.692 local terms energy: -225.946305 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -706.473950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.473950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.473950 (E_RNA) where: Base-Base interactions energy: -476.459 where: short stacking energy: -215.575 Base-Backbone interact. energy: -0.591 local terms energy: -229.424035 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -63.905 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -655.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.359574 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -201.874 Base-Backbone interact. energy: 2.722 local terms energy: -212.403829 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -707.456474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.456474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.456474 (E_RNA) where: Base-Base interactions energy: -490.113 where: short stacking energy: -206.057 Base-Backbone interact. energy: 0.014 local terms energy: -217.357312 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -593.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655245 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.407 local terms energy: -199.186736 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -579.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047685 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -163.012 Base-Backbone interact. energy: -1.685 local terms energy: -184.434485 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -306.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.236251 (E_RNA) where: Base-Base interactions energy: -167.813 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.748 local terms energy: -137.675792 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -318.610810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.610810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.610810 (E_RNA) where: Base-Base interactions energy: -162.765 where: short stacking energy: -91.028 Base-Backbone interact. energy: 1.132 local terms energy: -156.977794 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -7.263 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -354.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703478 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -112.170 Base-Backbone interact. energy: 3.084 local terms energy: -134.764085 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -180.981528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.981528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.981528 (E_RNA) where: Base-Base interactions energy: -52.492 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.489 local terms energy: -128.000418 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: 11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -752.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.901955 (E_RNA) where: Base-Base interactions energy: -527.251 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.525 local terms energy: -225.125879 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -714.102161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.102161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.102161 (E_RNA) where: Base-Base interactions energy: -483.434 where: short stacking energy: -216.340 Base-Backbone interact. energy: -2.091 local terms energy: -228.577480 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -686.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.139079 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -217.788 Base-Backbone interact. energy: -1.517 local terms energy: -215.957674 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -60.554 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -703.438287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.438287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.438287 (E_RNA) where: Base-Base interactions energy: -482.893 where: short stacking energy: -212.261 Base-Backbone interact. energy: -0.160 local terms energy: -220.385610 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -616.556604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.556604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556604 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -171.000 Base-Backbone interact. energy: 0.639 local terms energy: -191.892236 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -43.487 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: 265 Temperature: 1.150000 Total energy: -601.562945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562945 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.628 local terms energy: -190.050391 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -328.840769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840769 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -94.645 Base-Backbone interact. energy: 0.232 local terms energy: -148.849158 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -340.182864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.182864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.182864 (E_RNA) where: Base-Base interactions energy: -181.917 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.261 local terms energy: -158.005816 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -10.424 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: 265 Temperature: 1.300000 Total energy: -321.776823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.776823 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.822 local terms energy: -144.123294 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -6.765 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: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -194.820126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.820126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.820126 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.834 local terms energy: -112.786798 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -753.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.856454 (E_RNA) where: Base-Base interactions energy: -525.287 where: short stacking energy: -210.357 Base-Backbone interact. energy: 2.717 local terms energy: -231.286078 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -55.244 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -712.786183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.786183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.786183 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -204.568 Base-Backbone interact. energy: -1.491 local terms energy: -237.662372 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -704.938485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.938485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.938485 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -200.074 Base-Backbone interact. energy: -0.429 local terms energy: -220.201750 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -666.746405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.746405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.746405 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -214.447 Base-Backbone interact. energy: -0.571 local terms energy: -216.519388 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -631.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391178 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -181.395 Base-Backbone interact. energy: 1.294 local terms energy: -192.482329 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -42.613 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -583.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922661 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.750 local terms energy: -186.907838 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.297 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -362.030063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.030063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030063 (E_RNA) where: Base-Base interactions energy: -208.385 where: short stacking energy: -98.961 Base-Backbone interact. energy: 0.117 local terms energy: -153.762616 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -13.655 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -320.432558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.432558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.432558 (E_RNA) where: Base-Base interactions energy: -170.738 where: short stacking energy: -85.264 Base-Backbone interact. energy: -1.014 local terms energy: -148.680742 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -319.995379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995379 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.810 local terms energy: -153.271053 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -211.717888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.717888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.717888 (E_RNA) where: Base-Base interactions energy: -90.360 where: short stacking energy: -81.725 Base-Backbone interact. energy: 4.178 local terms energy: -125.536036 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -754.608451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.608451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.608451 (E_RNA) where: Base-Base interactions energy: -525.144 where: short stacking energy: -208.298 Base-Backbone interact. energy: 1.204 local terms energy: -230.668217 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -53.865 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: 267 Temperature: 0.950000 Total energy: -723.467354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.467354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.467354 (E_RNA) where: Base-Base interactions energy: -495.009 where: short stacking energy: -206.344 Base-Backbone interact. energy: -0.795 local terms energy: -227.663040 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -712.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.806086 (E_RNA) where: Base-Base interactions energy: -482.247 where: short stacking energy: -212.635 Base-Backbone interact. energy: -2.627 local terms energy: -227.932415 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -655.795368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.795368 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -178.958 Base-Backbone interact. energy: -1.751 local terms energy: -206.538699 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -48.173 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -628.383875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.383875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.383875 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -187.367 Base-Backbone interact. energy: -0.150 local terms energy: -207.288615 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -56.626 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -613.263161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.263161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.263161 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -164.578 Base-Backbone interact. energy: 2.617 local terms energy: -197.160398 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -377.982521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982521 (E_RNA) where: Base-Base interactions energy: -227.155 where: short stacking energy: -104.718 Base-Backbone interact. energy: 1.007 local terms energy: -151.834596 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -13.668 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -314.366409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.366409 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -102.790 Base-Backbone interact. energy: 2.821 local terms energy: -151.645837 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -10.672 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -268.330920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.330920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.330920 (E_RNA) where: Base-Base interactions energy: -129.140 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.134 local terms energy: -139.057142 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: 1.205 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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -222.478105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.478105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.478105 (E_RNA) where: Base-Base interactions energy: -94.957 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.574 local terms energy: -126.947836 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: 2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -745.176776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.176776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.176776 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -200.989 Base-Backbone interact. energy: 3.909 local terms energy: -243.353100 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -55.453 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: 268 Temperature: 0.950000 Total energy: -708.513887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.513887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.513887 (E_RNA) where: Base-Base interactions energy: -473.767 where: short stacking energy: -210.345 Base-Backbone interact. energy: -0.851 local terms energy: -233.896352 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -733.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.135578 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -211.888 Base-Backbone interact. energy: -1.819 local terms energy: -235.044385 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -661.359743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.359743 (E_RNA) where: Base-Base interactions energy: -455.972 where: short stacking energy: -172.888 Base-Backbone interact. energy: 0.851 local terms energy: -206.238367 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -631.762632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.762632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.762632 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -194.286 Base-Backbone interact. energy: -0.526 local terms energy: -213.064492 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -55.656 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.562202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562202 (E_RNA) where: Base-Base interactions energy: -392.126 where: short stacking energy: -168.334 Base-Backbone interact. energy: -1.221 local terms energy: -184.215088 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -427.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.894955 (E_RNA) where: Base-Base interactions energy: -279.260 where: short stacking energy: -138.156 Base-Backbone interact. energy: 0.116 local terms energy: -148.751740 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -301.554010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554010 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -102.439 Base-Backbone interact. energy: 2.081 local terms energy: -122.473907 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -4.209 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -269.252262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.252262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.252262 (E_RNA) where: Base-Base interactions energy: -144.200 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.552 local terms energy: -124.501066 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 1.996 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -246.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180098 (E_RNA) where: Base-Base interactions energy: -113.632 where: short stacking energy: -63.740 Base-Backbone interact. energy: -1.897 local terms energy: -130.651112 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -738.074084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.074084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.074084 (E_RNA) where: Base-Base interactions energy: -516.285 where: short stacking energy: -198.948 Base-Backbone interact. energy: -0.859 local terms energy: -220.929328 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -51.487 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -723.450865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.450865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.450865 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -220.742 Base-Backbone interact. energy: -0.046 local terms energy: -226.780276 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -706.226703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.226703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.226703 (E_RNA) where: Base-Base interactions energy: -482.002 where: short stacking energy: -215.733 Base-Backbone interact. energy: -0.582 local terms energy: -223.642697 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -31.123 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -625.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.686867 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -188.934 Base-Backbone interact. energy: -1.311 local terms energy: -203.387472 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.893 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: 269 Temperature: 1.100000 Total energy: -653.269383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.269383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.269383 (E_RNA) where: Base-Base interactions energy: -468.345 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.715 local terms energy: -184.209155 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -43.705 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682118 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -155.570 Base-Backbone interact. energy: -1.770 local terms energy: -176.518919 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -443.769921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769921 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.688 local terms energy: -176.769190 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -309.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.815071 (E_RNA) where: Base-Base interactions energy: -180.232 where: short stacking energy: -107.496 Base-Backbone interact. energy: -1.987 local terms energy: -127.595894 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -299.035283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.035283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.035283 (E_RNA) where: Base-Base interactions energy: -160.464 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.930 local terms energy: -137.640913 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -287.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.537929 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -90.428 Base-Backbone interact. energy: -1.425 local terms energy: -115.109462 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -2.086 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -749.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.844250 (E_RNA) where: Base-Base interactions energy: -519.043 where: short stacking energy: -204.497 Base-Backbone interact. energy: -1.069 local terms energy: -229.732445 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -53.486 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: 270 Temperature: 0.950000 Total energy: -711.260882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.260882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.260882 (E_RNA) where: Base-Base interactions energy: -486.680 where: short stacking energy: -203.362 Base-Backbone interact. energy: -1.258 local terms energy: -223.323064 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -708.184480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.184480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.184480 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -202.044 Base-Backbone interact. energy: -0.504 local terms energy: -236.909983 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -67.857 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -666.694692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.694692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.694692 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -215.655 Base-Backbone interact. energy: -0.443 local terms energy: -219.376118 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -632.167383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.167383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.167383 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -166.610 Base-Backbone interact. energy: 0.303 local terms energy: -189.955372 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.726169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726169 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.863 local terms energy: -199.681102 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -28.396 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -455.372671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.372671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.372671 (E_RNA) where: Base-Base interactions energy: -291.084 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.315 local terms energy: -163.974080 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -28.542 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -319.675392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.675392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.675392 (E_RNA) where: Base-Base interactions energy: -173.039 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.512 local terms energy: -146.123905 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -11.196 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: 270 Temperature: 1.300000 Total energy: -320.456832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.456832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456832 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -104.254 Base-Backbone interact. energy: -1.084 local terms energy: -142.234215 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -260.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.090920 (E_RNA) where: Base-Base interactions energy: -144.776 where: short stacking energy: -86.264 Base-Backbone interact. energy: 0.381 local terms energy: -115.696335 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -750.519982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.519982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.519982 (E_RNA) where: Base-Base interactions energy: -523.256 where: short stacking energy: -203.779 Base-Backbone interact. energy: -3.332 local terms energy: -223.931490 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -731.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.673898 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -216.227 Base-Backbone interact. energy: 0.740 local terms energy: -223.435071 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -684.742254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.742254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.742254 (E_RNA) where: Base-Base interactions energy: -470.694 where: short stacking energy: -206.005 Base-Backbone interact. energy: -1.190 local terms energy: -212.859078 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -655.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855117 (E_RNA) where: Base-Base interactions energy: -455.849 where: short stacking energy: -183.154 Base-Backbone interact. energy: -1.657 local terms energy: -198.349415 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -52.352 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -650.504805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.504805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.504805 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -190.698 Base-Backbone interact. energy: -1.226 local terms energy: -221.123848 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -596.085204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085204 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -165.640 Base-Backbone interact. energy: -1.719 local terms energy: -184.104894 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -45.437 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -418.691653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.691653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.691653 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -135.652 Base-Backbone interact. energy: 1.605 local terms energy: -159.037613 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -289.375583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.375583 (E_RNA) where: Base-Base interactions energy: -130.506 where: short stacking energy: -78.783 Base-Backbone interact. energy: -0.209 local terms energy: -158.660993 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -310.536362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.536362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536362 (E_RNA) where: Base-Base interactions energy: -186.952 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.248 local terms energy: -123.335695 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -279.840266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.840266 (E_RNA) where: Base-Base interactions energy: -151.207 where: short stacking energy: -87.582 Base-Backbone interact. energy: -1.764 local terms energy: -126.868902 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -12.495 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -757.918614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.918614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.918614 (E_RNA) where: Base-Base interactions energy: -540.454 where: short stacking energy: -216.311 Base-Backbone interact. energy: 1.624 local terms energy: -219.089075 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -61.768 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -727.804550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.804550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.804550 (E_RNA) where: Base-Base interactions energy: -505.450 where: short stacking energy: -225.356 Base-Backbone interact. energy: -0.381 local terms energy: -221.973335 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -714.603589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.603589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.603589 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -221.228 Base-Backbone interact. energy: -1.302 local terms energy: -228.324526 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -64.993 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -635.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.313459 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -188.204 Base-Backbone interact. energy: 0.727 local terms energy: -193.881800 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -609.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889959 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -191.088 Base-Backbone interact. energy: -0.263 local terms energy: -190.843851 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -56.145 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: 272 Temperature: 1.150000 Total energy: -588.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523646 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.127 local terms energy: -184.738526 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -433.398736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.398736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.398736 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -130.477 Base-Backbone interact. energy: 0.638 local terms energy: -178.138603 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -35.976 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -264.806830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.806830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.806830 (E_RNA) where: Base-Base interactions energy: -139.443 where: short stacking energy: -86.925 Base-Backbone interact. energy: -2.487 local terms energy: -122.876996 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -312.474160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.474160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474160 (E_RNA) where: Base-Base interactions energy: -164.091 where: short stacking energy: -79.051 Base-Backbone interact. energy: -2.320 local terms energy: -146.062461 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -283.293039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.293039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.293039 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.362 local terms energy: -131.533896 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -12.758 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -760.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.949313 (E_RNA) where: Base-Base interactions energy: -533.830 where: short stacking energy: -209.200 Base-Backbone interact. energy: -1.541 local terms energy: -225.578496 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -34.002 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -709.383872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.383872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.383872 (E_RNA) where: Base-Base interactions energy: -482.254 where: short stacking energy: -217.593 Base-Backbone interact. energy: -0.647 local terms energy: -226.483301 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -707.361693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.361693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.361693 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -208.352 Base-Backbone interact. energy: -0.841 local terms energy: -219.086909 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -642.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.142454 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.667 local terms energy: -208.919988 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.808 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -613.585143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.585143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585143 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -174.829 Base-Backbone interact. energy: 0.171 local terms energy: -202.818917 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -54.341 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -576.978256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978256 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -151.001 Base-Backbone interact. energy: 2.352 local terms energy: -183.647049 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -34.567 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -409.226484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.226484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.226484 (E_RNA) where: Base-Base interactions energy: -233.625 where: short stacking energy: -123.792 Base-Backbone interact. energy: -1.077 local terms energy: -174.524482 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -319.764652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.764652 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -97.650 Base-Backbone interact. energy: -1.038 local terms energy: -148.507466 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -215.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.963670 (E_RNA) where: Base-Base interactions energy: -98.456 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.781 local terms energy: -116.726676 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -289.244642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.244642 (E_RNA) where: Base-Base interactions energy: -160.251 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.404 local terms energy: -128.590060 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -759.566527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.566527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.566527 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -196.935 Base-Backbone interact. energy: 1.940 local terms energy: -236.454722 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -61.981 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: 274 Temperature: 0.950000 Total energy: -712.917630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.917630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.917630 (E_RNA) where: Base-Base interactions energy: -485.684 where: short stacking energy: -211.152 Base-Backbone interact. energy: -0.427 local terms energy: -226.806505 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -62.917 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -709.489908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.489908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.489908 (E_RNA) where: Base-Base interactions energy: -495.377 where: short stacking energy: -215.019 Base-Backbone interact. energy: -0.320 local terms energy: -213.792839 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -36.361 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -650.876052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.876052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.876052 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -177.786 Base-Backbone interact. energy: -1.614 local terms energy: -219.269493 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -606.574069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574069 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -184.981 Base-Backbone interact. energy: 3.503 local terms energy: -195.265559 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -595.729426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729426 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -181.855 Base-Backbone interact. energy: -2.731 local terms energy: -198.525764 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -413.976640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.976640 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -122.235 Base-Backbone interact. energy: -2.206 local terms energy: -171.082641 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -353.158720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.158720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.158720 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.435 local terms energy: -162.774681 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -19.811 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -303.837633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.837633 (E_RNA) where: Base-Base interactions energy: -163.236 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.921 local terms energy: -139.680077 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -187.569701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.569701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.569701 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.975 local terms energy: -128.069965 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: 6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -755.562444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.562444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.562444 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -199.113 Base-Backbone interact. energy: -2.623 local terms energy: -231.268878 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -732.667448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.667448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.667448 (E_RNA) where: Base-Base interactions energy: -507.021 where: short stacking energy: -217.912 Base-Backbone interact. energy: -0.676 local terms energy: -224.969587 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -690.181832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.181832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.181832 (E_RNA) where: Base-Base interactions energy: -483.103 where: short stacking energy: -207.664 Base-Backbone interact. energy: -1.008 local terms energy: -206.071002 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -56.462 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -636.840495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.840495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.840495 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -181.422 Base-Backbone interact. energy: -1.721 local terms energy: -212.384805 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -58.047 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -627.435385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.435385 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -181.885 Base-Backbone interact. energy: 0.482 local terms energy: -186.003409 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -592.716714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716714 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.558 local terms energy: -190.573858 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -440.692805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.692805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.692805 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -109.477 Base-Backbone interact. energy: 0.227 local terms energy: -163.130994 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.038 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -315.699324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.699324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.699324 (E_RNA) where: Base-Base interactions energy: -191.418 where: short stacking energy: -108.598 Base-Backbone interact. energy: -1.042 local terms energy: -123.239590 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -23.832 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -298.282851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.282851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.282851 (E_RNA) where: Base-Base interactions energy: -181.775 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.049 local terms energy: -116.459537 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -179.056107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.056107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.056107 (E_RNA) where: Base-Base interactions energy: -64.289 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.960 local terms energy: -113.807368 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -752.396382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.396382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396382 (E_RNA) where: Base-Base interactions energy: -518.383 where: short stacking energy: -215.811 Base-Backbone interact. energy: -0.405 local terms energy: -233.608215 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -55.630 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -731.651644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.651644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.651644 (E_RNA) where: Base-Base interactions energy: -492.039 where: short stacking energy: -214.700 Base-Backbone interact. energy: -0.617 local terms energy: -238.995563 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -695.485493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.485493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.485493 (E_RNA) where: Base-Base interactions energy: -470.031 where: short stacking energy: -206.915 Base-Backbone interact. energy: -0.104 local terms energy: -225.350423 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -658.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.139518 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -205.682 Base-Backbone interact. energy: 0.052 local terms energy: -221.769289 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -612.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.961633 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -187.819 Base-Backbone interact. energy: -0.300 local terms energy: -199.860170 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -45.512 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -618.095669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.095669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.095669 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.802 local terms energy: -180.788170 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -456.436721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.436721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.436721 (E_RNA) where: Base-Base interactions energy: -299.043 where: short stacking energy: -142.398 Base-Backbone interact. energy: -1.398 local terms energy: -155.994901 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.225 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -319.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.687514 (E_RNA) where: Base-Base interactions energy: -164.127 where: short stacking energy: -97.185 Base-Backbone interact. energy: 0.859 local terms energy: -156.419769 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -304.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.770481 (E_RNA) where: Base-Base interactions energy: -179.837 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.801 local terms energy: -124.132381 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -15.403 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -173.879300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.879300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.879300 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -45.784 Base-Backbone interact. energy: -1.052 local terms energy: -116.703789 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: 5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -756.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.297971 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -212.928 Base-Backbone interact. energy: -1.405 local terms energy: -219.230298 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -759.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.571615 (E_RNA) where: Base-Base interactions energy: -509.620 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.433 local terms energy: -249.518477 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -701.447076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.447076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.447076 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.318 local terms energy: -230.009720 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -632.549212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.549212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.549212 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -191.959 Base-Backbone interact. energy: -0.599 local terms energy: -193.017680 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.920 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -597.555558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555558 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -184.369 Base-Backbone interact. energy: -1.417 local terms energy: -190.428363 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.426 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -621.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700359 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -153.343 Base-Backbone interact. energy: -2.168 local terms energy: -195.282063 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -403.317893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.317893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.317893 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -114.451 Base-Backbone interact. energy: -1.758 local terms energy: -150.637391 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -18.193 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -347.103806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.103806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.103806 (E_RNA) where: Base-Base interactions energy: -192.729 where: short stacking energy: -101.830 Base-Backbone interact. energy: 0.826 local terms energy: -155.200576 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -17.791 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -312.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.782453 (E_RNA) where: Base-Base interactions energy: -188.563 where: short stacking energy: -92.956 Base-Backbone interact. energy: 1.494 local terms energy: -125.713236 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -180.203624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.203624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.203624 (E_RNA) where: Base-Base interactions energy: -59.624 where: short stacking energy: -43.033 Base-Backbone interact. energy: 2.968 local terms energy: -123.547200 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: 6.007 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -762.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.753638 (E_RNA) where: Base-Base interactions energy: -526.264 where: short stacking energy: -228.941 Base-Backbone interact. energy: -4.054 local terms energy: -232.435101 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -739.997139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.997139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.997139 (E_RNA) where: Base-Base interactions energy: -525.325 where: short stacking energy: -208.172 Base-Backbone interact. energy: 1.000 local terms energy: -215.672444 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -31.002 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -694.041560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.041560 (E_RNA) where: Base-Base interactions energy: -475.898 where: short stacking energy: -212.045 Base-Backbone interact. energy: -0.230 local terms energy: -217.913798 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -60.917 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -636.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.642380 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -187.127 Base-Backbone interact. energy: -0.508 local terms energy: -213.066838 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -608.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.062846 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -171.598 Base-Backbone interact. energy: 2.789 local terms energy: -205.645711 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -46.940 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -571.276317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276317 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.189 local terms energy: -179.438138 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -29.227 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -449.697528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.697528 (E_RNA) where: Base-Base interactions energy: -286.812 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.810 local terms energy: -163.695102 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -24.046 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -317.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.477206 (E_RNA) where: Base-Base interactions energy: -158.035 where: short stacking energy: -89.166 Base-Backbone interact. energy: -0.579 local terms energy: -158.862807 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -294.412770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.412770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.412770 (E_RNA) where: Base-Base interactions energy: -142.782 where: short stacking energy: -80.234 Base-Backbone interact. energy: 0.947 local terms energy: -152.577911 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -13.437 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -196.989055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.989055 (E_RNA) where: Base-Base interactions energy: -71.059 where: short stacking energy: -69.748 Base-Backbone interact. energy: 0.031 local terms energy: -125.961237 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -751.521866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.521866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.521866 (E_RNA) where: Base-Base interactions energy: -510.645 where: short stacking energy: -226.478 Base-Backbone interact. energy: 0.425 local terms energy: -241.301697 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -31.062 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -738.310111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.310111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310111 (E_RNA) where: Base-Base interactions energy: -522.654 where: short stacking energy: -200.536 Base-Backbone interact. energy: -0.793 local terms energy: -214.863393 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -673.955937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.955937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.955937 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -200.468 Base-Backbone interact. energy: -0.338 local terms energy: -225.867504 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -58.560 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -617.752858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.752858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.752858 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -191.998 Base-Backbone interact. energy: -0.206 local terms energy: -201.504129 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -51.603 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -600.024306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024306 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.014 local terms energy: -189.730666 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.748277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.748277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748277 (E_RNA) where: Base-Base interactions energy: -346.340 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.662 local terms energy: -184.746683 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -31.386 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -454.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717518 (E_RNA) where: Base-Base interactions energy: -284.232 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.513 local terms energy: -169.972358 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -14.793 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -315.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809782 (E_RNA) where: Base-Base interactions energy: -158.269 where: short stacking energy: -83.225 Base-Backbone interact. energy: 1.664 local terms energy: -159.205638 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -18.062 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -322.795006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.795006 (E_RNA) where: Base-Base interactions energy: -166.411 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.436 local terms energy: -155.947321 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -190.226727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.226727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.226727 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.755 local terms energy: -122.320530 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: 1.208 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -757.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.457565 (E_RNA) where: Base-Base interactions energy: -523.462 where: short stacking energy: -226.215 Base-Backbone interact. energy: -1.229 local terms energy: -232.765852 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -735.424223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.424223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.424223 (E_RNA) where: Base-Base interactions energy: -531.190 where: short stacking energy: -203.556 Base-Backbone interact. energy: 0.694 local terms energy: -204.927807 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -690.286726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.286726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.286726 (E_RNA) where: Base-Base interactions energy: -472.431 where: short stacking energy: -213.067 Base-Backbone interact. energy: -0.431 local terms energy: -217.424056 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -619.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.843367 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -174.544 Base-Backbone interact. energy: 0.097 local terms energy: -197.846113 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -47.780 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -605.704905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704905 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.818 local terms energy: -214.794500 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -535.580491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580491 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -152.283 Base-Backbone interact. energy: -1.471 local terms energy: -183.240939 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -36.716 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -452.120251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.120251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.120251 (E_RNA) where: Base-Base interactions energy: -292.468 where: short stacking energy: -128.894 Base-Backbone interact. energy: 2.446 local terms energy: -162.098303 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -28.080 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: 280 Temperature: 1.250000 Total energy: -373.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829631 (E_RNA) where: Base-Base interactions energy: -210.096 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.509 local terms energy: -163.224544 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -301.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.871833 (E_RNA) where: Base-Base interactions energy: -163.165 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.279 local terms energy: -138.427512 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -180.850737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.850737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.850737 (E_RNA) where: Base-Base interactions energy: -59.336 where: short stacking energy: -56.139 Base-Backbone interact. energy: 1.257 local terms energy: -122.772073 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -748.079035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.079035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.079035 (E_RNA) where: Base-Base interactions energy: -507.050 where: short stacking energy: -227.858 Base-Backbone interact. energy: -0.943 local terms energy: -240.086178 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -67.631 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -727.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.261097 (E_RNA) where: Base-Base interactions energy: -516.609 where: short stacking energy: -202.475 Base-Backbone interact. energy: -2.637 local terms energy: -208.015366 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -669.034780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.034780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034780 (E_RNA) where: Base-Base interactions energy: -466.207 where: short stacking energy: -203.347 Base-Backbone interact. energy: -0.608 local terms energy: -202.219571 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -58.798 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -627.730606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.730606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.730606 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -178.628 Base-Backbone interact. energy: -2.004 local terms energy: -201.930900 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -595.861769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861769 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -171.035 Base-Backbone interact. energy: 0.254 local terms energy: -201.464977 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -528.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310991 (E_RNA) where: Base-Base interactions energy: -353.806 where: short stacking energy: -146.961 Base-Backbone interact. energy: 0.547 local terms energy: -175.052202 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -481.722886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722886 (E_RNA) where: Base-Base interactions energy: -305.779 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.569 local terms energy: -175.374836 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -383.555374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.555374 (E_RNA) where: Base-Base interactions energy: -227.557 where: short stacking energy: -117.550 Base-Backbone interact. energy: -1.707 local terms energy: -154.291283 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -294.609796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.609796 (E_RNA) where: Base-Base interactions energy: -159.482 where: short stacking energy: -83.114 Base-Backbone interact. energy: -2.019 local terms energy: -133.108481 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -5.024 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -193.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.266943 (E_RNA) where: Base-Base interactions energy: -66.578 where: short stacking energy: -51.662 Base-Backbone interact. energy: -0.302 local terms energy: -126.387342 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -6.378 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -750.701986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.701986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.701986 (E_RNA) where: Base-Base interactions energy: -521.431 where: short stacking energy: -222.159 Base-Backbone interact. energy: -1.573 local terms energy: -227.697781 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -725.340196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.340196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.340196 (E_RNA) where: Base-Base interactions energy: -517.762 where: short stacking energy: -202.357 Base-Backbone interact. energy: -1.103 local terms energy: -206.475262 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.760 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -693.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.030266 (E_RNA) where: Base-Base interactions energy: -472.372 where: short stacking energy: -211.658 Base-Backbone interact. energy: 0.933 local terms energy: -221.591088 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -622.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.429258 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -182.069 Base-Backbone interact. energy: 0.226 local terms energy: -199.707026 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.635976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635976 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.418 local terms energy: -187.435872 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -43.049 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -493.619337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.619337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.619337 (E_RNA) where: Base-Base interactions energy: -320.817 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.404 local terms energy: -172.398640 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -465.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.253693 (E_RNA) where: Base-Base interactions energy: -294.560 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.208 local terms energy: -170.485677 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -379.716094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.716094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716094 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.921 local terms energy: -167.402012 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -17.480 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -292.177157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.177157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.177157 (E_RNA) where: Base-Base interactions energy: -150.663 where: short stacking energy: -90.282 Base-Backbone interact. energy: -1.913 local terms energy: -139.601439 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -200.774428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.774428 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -58.792 Base-Backbone interact. energy: 0.914 local terms energy: -135.073660 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -752.823417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.823417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.823417 (E_RNA) where: Base-Base interactions energy: -516.648 where: short stacking energy: -240.586 Base-Backbone interact. energy: -0.634 local terms energy: -235.541178 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -736.211382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.211382 (E_RNA) where: Base-Base interactions energy: -525.773 where: short stacking energy: -205.048 Base-Backbone interact. energy: 1.973 local terms energy: -212.410935 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -691.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.078745 (E_RNA) where: Base-Base interactions energy: -479.535 where: short stacking energy: -217.626 Base-Backbone interact. energy: -0.529 local terms energy: -211.015137 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -650.033215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.033215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.033215 (E_RNA) where: Base-Base interactions energy: -451.825 where: short stacking energy: -185.761 Base-Backbone interact. energy: -1.284 local terms energy: -196.924310 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -598.843097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843097 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -182.187 Base-Backbone interact. energy: -0.538 local terms energy: -183.007480 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.000 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -503.010268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010268 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.149 local terms energy: -175.539908 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.429 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -443.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633281 (E_RNA) where: Base-Base interactions energy: -280.410 where: short stacking energy: -137.137 Base-Backbone interact. energy: 0.927 local terms energy: -164.150279 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -399.667720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.667720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.667720 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -114.576 Base-Backbone interact. energy: -1.727 local terms energy: -148.140469 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -290.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.010274 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.636 local terms energy: -133.538398 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -195.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.197949 (E_RNA) where: Base-Base interactions energy: -56.448 where: short stacking energy: -46.792 Base-Backbone interact. energy: -1.413 local terms energy: -137.336640 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -750.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.575296 (E_RNA) where: Base-Base interactions energy: -520.383 where: short stacking energy: -199.801 Base-Backbone interact. energy: 0.735 local terms energy: -230.927160 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -38.874 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -736.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.413353 (E_RNA) where: Base-Base interactions energy: -498.987 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.140 local terms energy: -237.286040 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -36.477 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -680.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.475790 (E_RNA) where: Base-Base interactions energy: -470.620 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.723 local terms energy: -209.132117 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -60.989 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -653.241160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.241160 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -171.975 Base-Backbone interact. energy: -3.576 local terms energy: -207.838602 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -600.090812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090812 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -172.541 Base-Backbone interact. energy: -1.148 local terms energy: -186.133360 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -512.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701958 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -148.569 Base-Backbone interact. energy: -1.831 local terms energy: -179.853572 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -33.591 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -445.733429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.733429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.733429 (E_RNA) where: Base-Base interactions energy: -275.772 where: short stacking energy: -134.421 Base-Backbone interact. energy: 0.979 local terms energy: -170.940809 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -31.289 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -374.366185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366185 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -123.633 Base-Backbone interact. energy: 0.214 local terms energy: -142.432919 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -283.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334420 (E_RNA) where: Base-Base interactions energy: -142.525 where: short stacking energy: -75.375 Base-Backbone interact. energy: 1.018 local terms energy: -141.827834 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -3.906 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -197.902421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902421 (E_RNA) where: Base-Base interactions energy: -86.003 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.909 local terms energy: -110.990340 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -757.813665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.813665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.813665 (E_RNA) where: Base-Base interactions energy: -533.468 where: short stacking energy: -205.702 Base-Backbone interact. energy: -0.094 local terms energy: -224.251183 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -54.698 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -744.702599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.702599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.702599 (E_RNA) where: Base-Base interactions energy: -523.349 where: short stacking energy: -231.521 Base-Backbone interact. energy: -4.093 local terms energy: -217.259970 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -72.022 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -679.937030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.937030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.937030 (E_RNA) where: Base-Base interactions energy: -471.528 where: short stacking energy: -207.376 Base-Backbone interact. energy: -1.769 local terms energy: -206.639942 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -646.109503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.109503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.109503 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -180.864 Base-Backbone interact. energy: -1.288 local terms energy: -208.864542 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.738 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -640.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.304938 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -182.962 Base-Backbone interact. energy: -1.612 local terms energy: -199.332942 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -472.310271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.310271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.310271 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -136.413 Base-Backbone interact. energy: -1.677 local terms energy: -170.541388 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -461.011422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.011422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.011422 (E_RNA) where: Base-Base interactions energy: -291.604 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.366 local terms energy: -169.773338 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -24.334 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -295.284543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.284543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.284543 (E_RNA) where: Base-Base interactions energy: -150.877 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.279 local terms energy: -144.128574 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -8.244 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -337.842969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.842969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.842969 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -91.307 Base-Backbone interact. energy: -2.563 local terms energy: -145.075279 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -189.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307068 (E_RNA) where: Base-Base interactions energy: -63.254 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.328 local terms energy: -125.724995 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: 4.125 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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -753.577453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.577453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.577453 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -217.744 Base-Backbone interact. energy: -2.999 local terms energy: -238.572396 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -730.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.214520 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -202.401 Base-Backbone interact. energy: -1.467 local terms energy: -217.575602 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -675.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.474838 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -210.375 Base-Backbone interact. energy: -1.019 local terms energy: -202.336633 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -635.301892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.301892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.301892 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -188.981 Base-Backbone interact. energy: 2.652 local terms energy: -208.227331 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -52.249 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -535.961884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961884 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -151.743 Base-Backbone interact. energy: -1.968 local terms energy: -204.284190 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -610.883180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.883180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883180 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.682 local terms energy: -179.707502 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -519.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380460 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.175 local terms energy: -191.924700 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.770 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -312.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.789278 (E_RNA) where: Base-Base interactions energy: -163.494 where: short stacking energy: -96.519 Base-Backbone interact. energy: 0.407 local terms energy: -149.703093 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -354.975115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975115 (E_RNA) where: Base-Base interactions energy: -207.608 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.281 local terms energy: -147.086041 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -25.106 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: 286 Temperature: 1.350000 Total energy: -192.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699287 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -64.515 Base-Backbone interact. energy: 0.302 local terms energy: -121.587639 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -4.409 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: 287 Temperature: 0.900000 Total energy: -748.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.683535 (E_RNA) where: Base-Base interactions energy: -508.519 where: short stacking energy: -229.315 Base-Backbone interact. energy: -1.618 local terms energy: -238.546875 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -70.153 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -720.900121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.900121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.900121 (E_RNA) where: Base-Base interactions energy: -506.429 where: short stacking energy: -193.583 Base-Backbone interact. energy: -0.524 local terms energy: -213.947099 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -54.497 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -681.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.365204 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -203.588 Base-Backbone interact. energy: -0.697 local terms energy: -206.158865 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -61.499 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -649.950930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.950930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.950930 (E_RNA) where: Base-Base interactions energy: -451.876 where: short stacking energy: -185.854 Base-Backbone interact. energy: -2.183 local terms energy: -195.891786 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -53.695 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -547.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326520 (E_RNA) where: Base-Base interactions energy: -346.247 where: short stacking energy: -141.743 Base-Backbone interact. energy: 0.897 local terms energy: -201.976668 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -34.653 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -612.166407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166407 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -167.956 Base-Backbone interact. energy: -1.659 local terms energy: -173.268793 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -46.496 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -497.162114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.162114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.162114 (E_RNA) where: Base-Base interactions energy: -327.801 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.928 local terms energy: -168.433505 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -32.362 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -373.751388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751388 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -106.162 Base-Backbone interact. energy: -1.550 local terms energy: -147.569763 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -300.826400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.826400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.826400 (E_RNA) where: Base-Base interactions energy: -169.085 where: short stacking energy: -68.964 Base-Backbone interact. energy: 0.049 local terms energy: -131.790858 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -7.643 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: 287 Temperature: 1.350000 Total energy: -191.619506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.619506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.619506 (E_RNA) where: Base-Base interactions energy: -85.341 where: short stacking energy: -75.573 Base-Backbone interact. energy: -1.453 local terms energy: -104.825873 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -755.373157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.373157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.373157 (E_RNA) where: Base-Base interactions energy: -528.518 where: short stacking energy: -207.024 Base-Backbone interact. energy: -1.425 local terms energy: -225.430268 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -737.704310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.704310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.704310 (E_RNA) where: Base-Base interactions energy: -499.491 where: short stacking energy: -206.234 Base-Backbone interact. energy: -1.035 local terms energy: -237.177650 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -680.264968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.264968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.264968 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -190.121 Base-Backbone interact. energy: -0.515 local terms energy: -231.819142 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -643.802578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.802578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.802578 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.339 local terms energy: -209.094861 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -54.283 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -630.753922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.753922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.753922 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -187.128 Base-Backbone interact. energy: 0.181 local terms energy: -194.737014 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -55.039 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -489.678208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.678208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678208 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -155.078 Base-Backbone interact. energy: 0.998 local terms energy: -161.921895 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -36.663 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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -511.419147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.419147 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.647 local terms energy: -167.122317 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -34.102 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: 288 Temperature: 1.250000 Total energy: -378.047237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047237 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -122.619 Base-Backbone interact. energy: -1.141 local terms energy: -147.461944 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.718 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -277.474967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474967 (E_RNA) where: Base-Base interactions energy: -133.600 where: short stacking energy: -72.798 Base-Backbone interact. energy: 0.021 local terms energy: -143.896183 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -11.844 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -186.102410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.102410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.102410 (E_RNA) where: Base-Base interactions energy: -71.685 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.837 local terms energy: -113.580370 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -763.706641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.706641 (E_RNA) where: Base-Base interactions energy: -537.716 where: short stacking energy: -209.943 Base-Backbone interact. energy: -0.806 local terms energy: -225.185150 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -729.358570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.358570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.358570 (E_RNA) where: Base-Base interactions energy: -503.465 where: short stacking energy: -216.765 Base-Backbone interact. energy: -0.060 local terms energy: -225.832920 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -675.115865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.115865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.115865 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -199.266 Base-Backbone interact. energy: -1.624 local terms energy: -219.560634 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -61.663 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -672.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.146075 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.572 local terms energy: -216.183450 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -56.826 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -619.248132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.248132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.248132 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -169.036 Base-Backbone interact. energy: -1.526 local terms energy: -206.521538 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -536.596037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.596037 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -164.698 Base-Backbone interact. energy: -2.207 local terms energy: -181.263775 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -53.281 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -474.995637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995637 (E_RNA) where: Base-Base interactions energy: -296.225 where: short stacking energy: -147.940 Base-Backbone interact. energy: 0.328 local terms energy: -179.098983 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -297.724196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.724196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.724196 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -85.961 Base-Backbone interact. energy: -1.418 local terms energy: -139.673957 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -5.927 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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -349.065750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.065750 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -93.282 Base-Backbone interact. energy: -1.980 local terms energy: -139.498773 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -201.908323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.908323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.908323 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -51.593 Base-Backbone interact. energy: -1.192 local terms energy: -117.593828 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -763.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.180418 (E_RNA) where: Base-Base interactions energy: -531.528 where: short stacking energy: -220.462 Base-Backbone interact. energy: 0.582 local terms energy: -232.235070 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -56.517 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -747.371299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.371299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.371299 (E_RNA) where: Base-Base interactions energy: -516.340 where: short stacking energy: -223.136 Base-Backbone interact. energy: -0.014 local terms energy: -231.016956 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -693.720663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.720663 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -203.662 Base-Backbone interact. energy: -1.181 local terms energy: -215.730132 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -53.207 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -654.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.110669 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -185.542 Base-Backbone interact. energy: -1.043 local terms energy: -215.615782 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -56.588 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -633.376388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.376388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.376388 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -193.884 Base-Backbone interact. energy: -2.330 local terms energy: -203.760356 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -558.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397467 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.920 local terms energy: -189.201838 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -31.335 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -448.680632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.680632 (E_RNA) where: Base-Base interactions energy: -285.335 where: short stacking energy: -121.059 Base-Backbone interact. energy: -1.767 local terms energy: -161.578967 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -25.577 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -331.820226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.820226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.820226 (E_RNA) where: Base-Base interactions energy: -183.968 where: short stacking energy: -105.868 Base-Backbone interact. energy: 0.282 local terms energy: -148.134487 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -341.926199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.926199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926199 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -119.024 Base-Backbone interact. energy: 3.426 local terms energy: -139.071595 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -20.720 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -191.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651303 (E_RNA) where: Base-Base interactions energy: -75.863 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.018 local terms energy: -115.769916 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -758.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.488051 (E_RNA) where: Base-Base interactions energy: -528.001 where: short stacking energy: -221.000 Base-Backbone interact. energy: -1.049 local terms energy: -229.437931 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -750.653915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.653915 (E_RNA) where: Base-Base interactions energy: -508.904 where: short stacking energy: -230.508 Base-Backbone interact. energy: -0.599 local terms energy: -241.150400 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -688.450081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.450081 (E_RNA) where: Base-Base interactions energy: -473.107 where: short stacking energy: -208.689 Base-Backbone interact. energy: 5.262 local terms energy: -220.604839 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -643.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.849146 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -186.699 Base-Backbone interact. energy: 3.572 local terms energy: -198.043968 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -614.988488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.988488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.988488 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.706 local terms energy: -199.244505 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -545.614915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614915 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.335 local terms energy: -171.598479 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -455.097517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097517 (E_RNA) where: Base-Base interactions energy: -276.723 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.214 local terms energy: -178.160233 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -22.060 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -367.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785677 (E_RNA) where: Base-Base interactions energy: -207.209 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.522 local terms energy: -160.054534 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -293.894794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894794 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -79.631 Base-Backbone interact. energy: 0.110 local terms energy: -137.612905 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -8.506 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -188.981513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.981513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.981513 (E_RNA) where: Base-Base interactions energy: -88.129 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.801 local terms energy: -100.051580 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -756.176416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.176416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.176416 (E_RNA) where: Base-Base interactions energy: -500.192 where: short stacking energy: -227.791 Base-Backbone interact. energy: -0.363 local terms energy: -255.621023 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -72.748 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -745.939291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.939291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.939291 (E_RNA) where: Base-Base interactions energy: -523.677 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.140 local terms energy: -221.121816 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -670.015791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.015791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.015791 (E_RNA) where: Base-Base interactions energy: -454.837 where: short stacking energy: -204.865 Base-Backbone interact. energy: -1.907 local terms energy: -213.271220 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -60.520 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -647.711379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.711379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.711379 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.665 local terms energy: -216.118669 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -50.090 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -593.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645970 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -175.675 Base-Backbone interact. energy: -1.121 local terms energy: -196.330706 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.148 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -550.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422679 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -169.337 Base-Backbone interact. energy: -1.270 local terms energy: -182.180669 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -43.374 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -455.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.342106 (E_RNA) where: Base-Base interactions energy: -275.696 where: short stacking energy: -136.679 Base-Backbone interact. energy: -1.075 local terms energy: -178.571002 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -377.078206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.078206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.078206 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.704 local terms energy: -156.106901 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -241.150171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150171 (E_RNA) where: Base-Base interactions energy: -122.501 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.839 local terms energy: -117.810799 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -197.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.797393 (E_RNA) where: Base-Base interactions energy: -70.752 where: short stacking energy: -54.546 Base-Backbone interact. energy: 0.008 local terms energy: -127.053643 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: 9.582 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -741.620899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.620899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.620899 (E_RNA) where: Base-Base interactions energy: -495.403 where: short stacking energy: -236.905 Base-Backbone interact. energy: -0.410 local terms energy: -245.807661 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -717.689117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.689117 (E_RNA) where: Base-Base interactions energy: -494.493 where: short stacking energy: -198.974 Base-Backbone interact. energy: -0.970 local terms energy: -222.226606 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -52.428 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -671.020554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.020554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.020554 (E_RNA) where: Base-Base interactions energy: -462.230 where: short stacking energy: -194.375 Base-Backbone interact. energy: -1.284 local terms energy: -207.506493 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -48.416 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: 293 Temperature: 1.050000 Total energy: -659.182907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.182907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.182907 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.255 local terms energy: -218.081099 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -604.182674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182674 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -180.011 Base-Backbone interact. energy: -1.001 local terms energy: -188.124253 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.116 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -548.576884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576884 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.614 local terms energy: -181.287156 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -45.528 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -450.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.297088 (E_RNA) where: Base-Base interactions energy: -276.911 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.488 local terms energy: -172.897683 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -25.501 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -369.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571998 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -110.636 Base-Backbone interact. energy: -0.599 local terms energy: -146.020695 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -208.128267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.128267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128267 (E_RNA) where: Base-Base interactions energy: -82.538 where: short stacking energy: -71.252 Base-Backbone interact. energy: 1.780 local terms energy: -127.370042 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: 1.363 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -209.562140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.562140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562140 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -63.700 Base-Backbone interact. energy: -2.231 local terms energy: -127.897067 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -7.465 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -762.620200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.620200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.620200 (E_RNA) where: Base-Base interactions energy: -519.301 where: short stacking energy: -227.287 Base-Backbone interact. energy: -2.128 local terms energy: -241.190732 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -68.411 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -725.581888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.581888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.581888 (E_RNA) where: Base-Base interactions energy: -510.312 where: short stacking energy: -210.338 Base-Backbone interact. energy: 0.326 local terms energy: -215.596253 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -652.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.534694 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -188.030 Base-Backbone interact. energy: -1.029 local terms energy: -213.747200 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -630.956345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.956345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.956345 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -177.078 Base-Backbone interact. energy: -1.284 local terms energy: -219.540994 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -50.768 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -633.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.281904 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.727 local terms energy: -199.670895 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -29.660 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -519.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.734228 (E_RNA) where: Base-Base interactions energy: -337.983 where: short stacking energy: -147.358 Base-Backbone interact. energy: -1.077 local terms energy: -180.674286 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -462.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.119915 (E_RNA) where: Base-Base interactions energy: -290.072 where: short stacking energy: -124.267 Base-Backbone interact. energy: 2.761 local terms energy: -174.808668 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -23.747 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -370.891076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.891076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.891076 (E_RNA) where: Base-Base interactions energy: -217.699 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.871 local terms energy: -152.320962 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -17.278 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -228.769892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769892 (E_RNA) where: Base-Base interactions energy: -99.894 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.176 local terms energy: -128.699646 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: 8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -191.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.308431 (E_RNA) where: Base-Base interactions energy: -74.609 where: short stacking energy: -74.609 Base-Backbone interact. energy: 0.773 local terms energy: -117.472092 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -768.662271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.662271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.662271 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -231.656 Base-Backbone interact. energy: -0.037 local terms energy: -238.048969 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -735.228495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.228495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.228495 (E_RNA) where: Base-Base interactions energy: -501.888 where: short stacking energy: -209.060 Base-Backbone interact. energy: -3.072 local terms energy: -230.268463 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -645.042336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.042336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.042336 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -190.503 Base-Backbone interact. energy: -0.301 local terms energy: -213.566035 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -630.195055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.195055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.195055 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -172.419 Base-Backbone interact. energy: -1.101 local terms energy: -192.976933 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -598.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696874 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.416 local terms energy: -203.259827 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -544.724546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724546 (E_RNA) where: Base-Base interactions energy: -357.441 where: short stacking energy: -152.700 Base-Backbone interact. energy: -1.139 local terms energy: -186.144567 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.067 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -477.723074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.723074 (E_RNA) where: Base-Base interactions energy: -302.969 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.465 local terms energy: -174.289673 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -31.790 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -347.831214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.831214 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -104.232 Base-Backbone interact. energy: 0.844 local terms energy: -142.059813 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -231.677619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677619 (E_RNA) where: Base-Base interactions energy: -104.992 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.931 local terms energy: -125.754295 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -0.821 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -186.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593699 (E_RNA) where: Base-Base interactions energy: -62.553 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.986 local terms energy: -123.054662 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: 4.020 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -755.618937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.618937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.618937 (E_RNA) where: Base-Base interactions energy: -526.840 where: short stacking energy: -222.049 Base-Backbone interact. energy: -1.240 local terms energy: -227.539240 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -743.825135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.825135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.825135 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -245.550 Base-Backbone interact. energy: -1.422 local terms energy: -223.825923 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -659.645104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.645104 (E_RNA) where: Base-Base interactions energy: -451.624 where: short stacking energy: -201.664 Base-Backbone interact. energy: 1.094 local terms energy: -209.115341 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -635.111965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.111965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.111965 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.242 local terms energy: -210.863999 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -563.611365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611365 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.267 local terms energy: -197.754256 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -593.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619395 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -170.288 Base-Backbone interact. energy: -1.332 local terms energy: -191.122006 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -454.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.369555 (E_RNA) where: Base-Base interactions energy: -278.017 where: short stacking energy: -146.490 Base-Backbone interact. energy: 2.949 local terms energy: -179.301879 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -377.146278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146278 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -106.386 Base-Backbone interact. energy: -1.576 local terms energy: -133.750139 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -275.520547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.520547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.520547 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -70.272 Base-Backbone interact. energy: 3.429 local terms energy: -132.043341 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: 2.321 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -180.782667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.782667 (E_RNA) where: Base-Base interactions energy: -71.156 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.261 local terms energy: -109.365890 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -760.455038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.455038 (E_RNA) where: Base-Base interactions energy: -538.420 where: short stacking energy: -219.967 Base-Backbone interact. energy: 0.682 local terms energy: -222.717005 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -673.722663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.722663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.722663 (E_RNA) where: Base-Base interactions energy: -456.233 where: short stacking energy: -203.250 Base-Backbone interact. energy: -0.819 local terms energy: -216.670280 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.326 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -724.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.775098 (E_RNA) where: Base-Base interactions energy: -499.932 where: short stacking energy: -223.807 Base-Backbone interact. energy: -0.429 local terms energy: -224.414004 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -73.500 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -663.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.283501 (E_RNA) where: Base-Base interactions energy: -457.308 where: short stacking energy: -192.025 Base-Backbone interact. energy: -1.162 local terms energy: -204.814054 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -53.033 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.774734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774734 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.376 local terms energy: -199.884428 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -594.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051785 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -178.696 Base-Backbone interact. energy: -0.979 local terms energy: -178.509736 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -469.274996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274996 (E_RNA) where: Base-Base interactions energy: -291.453 where: short stacking energy: -143.286 Base-Backbone interact. energy: 1.253 local terms energy: -179.075044 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -360.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654369 (E_RNA) where: Base-Base interactions energy: -222.723 where: short stacking energy: -111.085 Base-Backbone interact. energy: 0.700 local terms energy: -138.632193 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -11.634 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -278.842938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.842938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.842938 (E_RNA) where: Base-Base interactions energy: -133.497 where: short stacking energy: -76.603 Base-Backbone interact. energy: -1.694 local terms energy: -143.651462 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -205.957027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.957027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.957027 (E_RNA) where: Base-Base interactions energy: -87.404 where: short stacking energy: -70.614 Base-Backbone interact. energy: -1.111 local terms energy: -117.441872 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -740.559135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.559135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.559135 (E_RNA) where: Base-Base interactions energy: -514.416 where: short stacking energy: -208.288 Base-Backbone interact. energy: -1.668 local terms energy: -224.474754 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -671.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.290106 (E_RNA) where: Base-Base interactions energy: -455.896 where: short stacking energy: -209.481 Base-Backbone interact. energy: -0.950 local terms energy: -214.443821 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -731.874364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.874364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.874364 (E_RNA) where: Base-Base interactions energy: -506.620 where: short stacking energy: -230.600 Base-Backbone interact. energy: 1.846 local terms energy: -227.100664 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -665.978635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.978635 (E_RNA) where: Base-Base interactions energy: -460.939 where: short stacking energy: -194.091 Base-Backbone interact. energy: -0.412 local terms energy: -204.627567 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -54.407 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -595.821118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821118 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.772 local terms energy: -198.820686 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -52.863 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -571.243751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243751 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.385 local terms energy: -192.963888 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -443.162812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.162812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.162812 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -136.487 Base-Backbone interact. energy: -1.058 local terms energy: -145.058798 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -345.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.331862 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.847 local terms energy: -133.644191 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -307.598237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.598237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.598237 (E_RNA) where: Base-Base interactions energy: -177.913 where: short stacking energy: -97.881 Base-Backbone interact. energy: 0.102 local terms energy: -129.787018 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -189.553611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.553611 (E_RNA) where: Base-Base interactions energy: -77.133 where: short stacking energy: -58.691 Base-Backbone interact. energy: 0.224 local terms energy: -112.644107 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -757.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.059843 (E_RNA) where: Base-Base interactions energy: -523.061 where: short stacking energy: -215.814 Base-Backbone interact. energy: -1.100 local terms energy: -232.899068 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -33.646 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -731.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.385682 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -222.367 Base-Backbone interact. energy: -0.863 local terms energy: -230.855830 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -680.617716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.617716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.617716 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -213.817 Base-Backbone interact. energy: -0.556 local terms energy: -228.223341 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -651.988844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.988844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.988844 (E_RNA) where: Base-Base interactions energy: -457.723 where: short stacking energy: -189.374 Base-Backbone interact. energy: -1.177 local terms energy: -193.089141 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.428 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -607.440931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440931 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -194.317 Base-Backbone interact. energy: -0.670 local terms energy: -198.329025 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -56.399 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -596.524537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524537 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -174.226 Base-Backbone interact. energy: -1.179 local terms energy: -195.349534 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -410.183350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.183350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.183350 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -97.016 Base-Backbone interact. energy: -1.534 local terms energy: -157.800412 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -9.386 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -355.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.914615 (E_RNA) where: Base-Base interactions energy: -198.626 where: short stacking energy: -103.570 Base-Backbone interact. energy: -1.852 local terms energy: -155.436775 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -13.128 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -308.574241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.574241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.574241 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -96.913 Base-Backbone interact. energy: 1.424 local terms energy: -139.135305 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -204.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473248 (E_RNA) where: Base-Base interactions energy: -79.654 where: short stacking energy: -46.396 Base-Backbone interact. energy: 0.337 local terms energy: -125.155866 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: 10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -753.954238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.954238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.954238 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -242.136 Base-Backbone interact. energy: -0.433 local terms energy: -245.893977 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -736.846530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.846530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.846530 (E_RNA) where: Base-Base interactions energy: -517.474 where: short stacking energy: -212.518 Base-Backbone interact. energy: 0.831 local terms energy: -220.203852 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -692.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.352092 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -203.656 Base-Backbone interact. energy: -0.873 local terms energy: -223.739907 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -646.825637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.825637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.825637 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -196.772 Base-Backbone interact. energy: -1.662 local terms energy: -206.876823 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -617.827926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.827926 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.634 local terms energy: -195.148841 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -46.774 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -568.698307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698307 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -149.308 Base-Backbone interact. energy: -1.688 local terms energy: -201.131668 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -40.975 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -408.649368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.649368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.649368 (E_RNA) where: Base-Base interactions energy: -254.381 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.966 local terms energy: -153.302274 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -350.767474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.767474 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.122 local terms energy: -156.656959 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -297.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801156 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -80.881 Base-Backbone interact. energy: 2.139 local terms energy: -131.850975 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -17.328 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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -199.028703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.028703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.028703 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -72.661 Base-Backbone interact. energy: 0.486 local terms energy: -125.442933 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -752.312737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.312737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.312737 (E_RNA) where: Base-Base interactions energy: -500.700 where: short stacking energy: -232.547 Base-Backbone interact. energy: -0.758 local terms energy: -250.854814 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -724.498885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.498885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.498885 (E_RNA) where: Base-Base interactions energy: -515.479 where: short stacking energy: -206.885 Base-Backbone interact. energy: -1.100 local terms energy: -207.919715 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -680.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.171494 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -188.045 Base-Backbone interact. energy: 0.266 local terms energy: -222.385331 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -59.409 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -669.251232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.251232 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -187.894 Base-Backbone interact. energy: 1.079 local terms energy: -225.724785 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -594.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704664 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -173.824 Base-Backbone interact. energy: -1.066 local terms energy: -192.908400 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -44.818 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -563.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505941 (E_RNA) where: Base-Base interactions energy: -346.405 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.151 local terms energy: -216.950547 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -24.746 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -385.087111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087111 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.095 local terms energy: -147.698043 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -340.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.347870 (E_RNA) where: Base-Base interactions energy: -199.984 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.356 local terms energy: -140.007474 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -17.516 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: 301 Temperature: 1.300000 Total energy: -351.925947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.925947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.925947 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -112.970 Base-Backbone interact. energy: 2.652 local terms energy: -143.391963 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -190.968087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.968087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.968087 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.376 local terms energy: -122.659411 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -744.929859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.929859 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -217.633 Base-Backbone interact. energy: 0.814 local terms energy: -241.847279 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -730.344366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.344366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.344366 (E_RNA) where: Base-Base interactions energy: -513.816 where: short stacking energy: -208.937 Base-Backbone interact. energy: -1.564 local terms energy: -214.964204 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -682.305763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.305763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.305763 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -218.156 Base-Backbone interact. energy: -1.689 local terms energy: -227.985092 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -62.288 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -663.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.802745 (E_RNA) where: Base-Base interactions energy: -461.782 where: short stacking energy: -197.384 Base-Backbone interact. energy: -1.550 local terms energy: -200.470596 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -624.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652321 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.779 local terms energy: -194.131012 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -589.086143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086143 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -182.063 Base-Backbone interact. energy: -2.292 local terms energy: -187.460136 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -373.659225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659225 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -114.652 Base-Backbone interact. energy: -2.563 local terms energy: -145.734837 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -12.599 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -322.331944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.331944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331944 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.007 local terms energy: -138.998040 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -327.895933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.895933 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -90.694 Base-Backbone interact. energy: 0.014 local terms energy: -154.595048 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -12.697 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -196.434068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.434068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.434068 (E_RNA) where: Base-Base interactions energy: -74.937 where: short stacking energy: -64.401 Base-Backbone interact. energy: -1.223 local terms energy: -120.273992 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -748.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.544787 (E_RNA) where: Base-Base interactions energy: -514.718 where: short stacking energy: -215.083 Base-Backbone interact. energy: -0.047 local terms energy: -233.779570 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -711.869942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.869942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.869942 (E_RNA) where: Base-Base interactions energy: -500.648 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.679 local terms energy: -210.542945 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -45.558 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -673.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.469371 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -191.549 Base-Backbone interact. energy: -2.002 local terms energy: -229.319629 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -59.135 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -643.845200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.845200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.845200 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -183.139 Base-Backbone interact. energy: -1.198 local terms energy: -201.327743 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -616.656569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.656569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.656569 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -188.910 Base-Backbone interact. energy: 0.374 local terms energy: -199.640885 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -568.130277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130277 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -167.530 Base-Backbone interact. energy: 0.375 local terms energy: -196.831197 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -364.698250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698250 (E_RNA) where: Base-Base interactions energy: -200.923 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.799 local terms energy: -162.976717 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -351.073855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.073855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.073855 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.270 local terms energy: -156.379400 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -15.384 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -305.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.769353 (E_RNA) where: Base-Base interactions energy: -155.841 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.619 local terms energy: -149.309026 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -10.860 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -190.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.048773 (E_RNA) where: Base-Base interactions energy: -76.149 where: short stacking energy: -51.821 Base-Backbone interact. energy: -0.369 local terms energy: -113.530877 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: 2.534 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -758.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.666571 (E_RNA) where: Base-Base interactions energy: -517.393 where: short stacking energy: -233.877 Base-Backbone interact. energy: -0.689 local terms energy: -240.583998 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -72.602 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -700.203667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.203667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.203667 (E_RNA) where: Base-Base interactions energy: -485.288 where: short stacking energy: -191.565 Base-Backbone interact. energy: 2.978 local terms energy: -217.894215 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -661.555588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.555588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.555588 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -195.202 Base-Backbone interact. energy: -1.247 local terms energy: -217.194790 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -675.997454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.997454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.997454 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -193.065 Base-Backbone interact. energy: 0.237 local terms energy: -214.896977 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -624.245215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.245215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245215 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -177.379 Base-Backbone interact. energy: 2.352 local terms energy: -200.869111 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -604.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946879 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -201.605 Base-Backbone interact. energy: -1.821 local terms energy: -183.953105 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -369.176264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.176264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.176264 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.432 local terms energy: -158.327050 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -393.539624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539624 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -128.054 Base-Backbone interact. energy: 0.974 local terms energy: -160.920553 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -28.673 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -212.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.262468 (E_RNA) where: Base-Base interactions energy: -81.337 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.091 local terms energy: -130.834575 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -289.729102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.729102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.729102 (E_RNA) where: Base-Base interactions energy: -162.082 where: short stacking energy: -85.607 Base-Backbone interact. energy: 2.519 local terms energy: -130.166626 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -754.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.888359 (E_RNA) where: Base-Base interactions energy: -515.511 where: short stacking energy: -225.157 Base-Backbone interact. energy: 0.255 local terms energy: -239.632759 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -674.752433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.752433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.752433 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.789 local terms energy: -211.791656 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -679.254829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.254829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.254829 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -182.131 Base-Backbone interact. energy: 1.194 local terms energy: -204.740398 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -45.653 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -644.416333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.416333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.416333 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.623 local terms energy: -226.546452 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -51.084 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: 305 Temperature: 1.100000 Total energy: -652.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.105634 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -184.708 Base-Backbone interact. energy: -1.767 local terms energy: -203.784930 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -598.382722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382722 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -195.136 Base-Backbone interact. energy: -0.623 local terms energy: -202.933454 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -389.389056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.389056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.389056 (E_RNA) where: Base-Base interactions energy: -241.155 where: short stacking energy: -123.522 Base-Backbone interact. energy: -1.444 local terms energy: -146.789709 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -393.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235525 (E_RNA) where: Base-Base interactions energy: -223.521 where: short stacking energy: -104.763 Base-Backbone interact. energy: -1.960 local terms energy: -167.754657 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -16.211 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -208.637846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.637846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.637846 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.778 local terms energy: -118.893265 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -310.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252710 (E_RNA) where: Base-Base interactions energy: -173.207 where: short stacking energy: -83.074 Base-Backbone interact. energy: -2.072 local terms energy: -134.974413 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -766.662900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.662900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.662900 (E_RNA) where: Base-Base interactions energy: -531.415 where: short stacking energy: -240.029 Base-Backbone interact. energy: 0.920 local terms energy: -236.166978 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -707.293034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.293034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.293034 (E_RNA) where: Base-Base interactions energy: -477.968 where: short stacking energy: -196.714 Base-Backbone interact. energy: 0.230 local terms energy: -229.554657 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -56.260 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -705.871537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.871537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.871537 (E_RNA) where: Base-Base interactions energy: -504.731 where: short stacking energy: -194.084 Base-Backbone interact. energy: 0.792 local terms energy: -201.933152 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -638.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.782719 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -172.705 Base-Backbone interact. energy: 0.515 local terms energy: -208.190519 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -600.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709033 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -187.325 Base-Backbone interact. energy: -0.238 local terms energy: -217.776519 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -608.771482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.771482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771482 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -185.575 Base-Backbone interact. energy: -1.780 local terms energy: -202.239143 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -390.848971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.848971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.848971 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -114.944 Base-Backbone interact. energy: 0.376 local terms energy: -167.239429 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -377.930135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930135 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -113.324 Base-Backbone interact. energy: 2.087 local terms energy: -150.039058 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -12.624 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -298.948421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948421 (E_RNA) where: Base-Base interactions energy: -163.920 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.520 local terms energy: -134.508271 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -3.046 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -218.611179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611179 (E_RNA) where: Base-Base interactions energy: -87.559 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.758 local terms energy: -130.293907 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: 5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -751.152632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.152632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.152632 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -229.065 Base-Backbone interact. energy: -0.114 local terms energy: -226.562838 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -64.880 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -726.709834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.709834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.709834 (E_RNA) where: Base-Base interactions energy: -519.619 where: short stacking energy: -203.721 Base-Backbone interact. energy: -2.041 local terms energy: -205.049859 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -693.434982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.434982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.434982 (E_RNA) where: Base-Base interactions energy: -470.915 where: short stacking energy: -182.808 Base-Backbone interact. energy: -0.395 local terms energy: -222.125274 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -631.908856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.908856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.908856 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -193.669 Base-Backbone interact. energy: -0.083 local terms energy: -217.525189 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -57.059 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -596.080608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080608 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.510 local terms energy: -210.791385 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -612.173670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173670 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -190.499 Base-Backbone interact. energy: -1.031 local terms energy: -186.901706 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -396.937801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937801 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.633 local terms energy: -169.374666 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -359.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.410884 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.546 local terms energy: -171.046734 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -345.591994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.591994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.591994 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.754 local terms energy: -133.467501 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -236.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.327873 (E_RNA) where: Base-Base interactions energy: -107.808 where: short stacking energy: -77.507 Base-Backbone interact. energy: -1.362 local terms energy: -127.157218 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -15.871 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -745.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.353260 (E_RNA) where: Base-Base interactions energy: -534.049 where: short stacking energy: -198.997 Base-Backbone interact. energy: -3.319 local terms energy: -207.985317 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -47.112 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -746.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.250750 (E_RNA) where: Base-Base interactions energy: -516.350 where: short stacking energy: -229.797 Base-Backbone interact. energy: -0.754 local terms energy: -229.146249 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -71.059 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -685.031520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.031520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.031520 (E_RNA) where: Base-Base interactions energy: -475.719 where: short stacking energy: -192.293 Base-Backbone interact. energy: 1.012 local terms energy: -210.324912 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -50.899 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: 308 Temperature: 1.050000 Total energy: -622.575604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.575604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.575604 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.542 local terms energy: -214.735704 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -616.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.990039 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -179.794 Base-Backbone interact. energy: -0.633 local terms energy: -193.835558 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -52.934 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -593.354709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354709 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -188.692 Base-Backbone interact. energy: -1.986 local terms energy: -199.988029 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -20.564 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -358.778405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.778405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.778405 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.348 local terms energy: -142.852611 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -10.072 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -368.828414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.828414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828414 (E_RNA) where: Base-Base interactions energy: -219.766 where: short stacking energy: -110.369 Base-Backbone interact. energy: 0.703 local terms energy: -149.765458 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -299.047509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.047509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.047509 (E_RNA) where: Base-Base interactions energy: -149.800 where: short stacking energy: -88.949 Base-Backbone interact. energy: 1.752 local terms energy: -150.999193 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -14.944 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -218.664481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664481 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -48.740 Base-Backbone interact. energy: 0.183 local terms energy: -141.721547 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -4.521 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -748.500534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.500534 (E_RNA) where: Base-Base interactions energy: -546.150 where: short stacking energy: -207.810 Base-Backbone interact. energy: -0.355 local terms energy: -201.995022 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -751.047094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.047094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.047094 (E_RNA) where: Base-Base interactions energy: -512.908 where: short stacking energy: -229.294 Base-Backbone interact. energy: -3.677 local terms energy: -234.462248 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -71.483 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -663.150394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.150394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.150394 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.765 local terms energy: -211.695437 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -614.705807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.705807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705807 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -183.498 Base-Backbone interact. energy: -1.734 local terms energy: -200.552701 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -52.251 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -628.189833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.189833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.189833 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -180.360 Base-Backbone interact. energy: 2.641 local terms energy: -189.076164 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -600.405161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405161 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -177.824 Base-Backbone interact. energy: -0.745 local terms energy: -208.107481 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -24.298 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -408.311391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.311391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.311391 (E_RNA) where: Base-Base interactions energy: -246.003 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.372 local terms energy: -162.680004 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -397.441862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441862 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -120.781 Base-Backbone interact. energy: 4.603 local terms energy: -155.676269 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -11.791 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -296.088615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.088615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088615 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -69.028 Base-Backbone interact. energy: -1.206 local terms energy: -132.821118 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: 2.261 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -177.531633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.531633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531633 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -54.966 Base-Backbone interact. energy: -0.148 local terms energy: -113.097791 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: 9.460 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -758.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.671233 (E_RNA) where: Base-Base interactions energy: -519.597 where: short stacking energy: -238.143 Base-Backbone interact. energy: 2.262 local terms energy: -241.336888 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -707.933856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.933856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.933856 (E_RNA) where: Base-Base interactions energy: -498.604 where: short stacking energy: -184.383 Base-Backbone interact. energy: -1.320 local terms energy: -208.010344 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -673.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.057839 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -186.812 Base-Backbone interact. energy: -1.081 local terms energy: -232.322978 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -52.422 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -608.501712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501712 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -154.128 Base-Backbone interact. energy: 0.599 local terms energy: -211.412081 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -42.983 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -634.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.050162 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -191.157 Base-Backbone interact. energy: -0.265 local terms energy: -206.541501 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.137830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137830 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.054 local terms energy: -199.801077 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.566 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -391.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.904627 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.149 local terms energy: -164.489421 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -348.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.117369 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.456 local terms energy: -146.307596 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -305.818921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.818921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.818921 (E_RNA) where: Base-Base interactions energy: -177.925 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.746 local terms energy: -127.148080 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -15.703 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -193.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.848934 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -60.032 Base-Backbone interact. energy: -0.543 local terms energy: -120.688504 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -748.400664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.400664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.400664 (E_RNA) where: Base-Base interactions energy: -518.940 where: short stacking energy: -228.846 Base-Backbone interact. energy: -1.198 local terms energy: -228.262488 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -732.128188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.128188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.128188 (E_RNA) where: Base-Base interactions energy: -508.106 where: short stacking energy: -197.092 Base-Backbone interact. energy: -2.125 local terms energy: -221.897566 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -681.709102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.709102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.709102 (E_RNA) where: Base-Base interactions energy: -450.160 where: short stacking energy: -193.064 Base-Backbone interact. energy: -1.216 local terms energy: -230.333597 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -644.792978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.792978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.792978 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -180.132 Base-Backbone interact. energy: -1.059 local terms energy: -211.669966 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -56.245 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -596.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088941 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.309 local terms energy: -202.864066 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -45.593 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -571.576483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576483 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -189.520 Base-Backbone interact. energy: -0.914 local terms energy: -179.180674 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -378.972757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.972757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.972757 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.278 local terms energy: -161.535240 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -395.733066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733066 (E_RNA) where: Base-Base interactions energy: -238.602 where: short stacking energy: -95.898 Base-Backbone interact. energy: 0.646 local terms energy: -157.777422 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -232.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173686 (E_RNA) where: Base-Base interactions energy: -90.916 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.584 local terms energy: -140.673472 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -192.722799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.722799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.722799 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -67.460 Base-Backbone interact. energy: 3.995 local terms energy: -122.207020 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -737.283514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.283514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.283514 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.724 local terms energy: -239.255388 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -31.229 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -725.084740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.084740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.084740 (E_RNA) where: Base-Base interactions energy: -506.616 where: short stacking energy: -198.900 Base-Backbone interact. energy: 0.922 local terms energy: -219.390043 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -639.556057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.556057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.556057 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -191.694 Base-Backbone interact. energy: -0.635 local terms energy: -206.365906 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -657.024913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.024913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.024913 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -183.825 Base-Backbone interact. energy: 1.846 local terms energy: -212.963129 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -50.946 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -605.487431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487431 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.963 local terms energy: -198.697548 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -47.296 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.644418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644418 (E_RNA) where: Base-Base interactions energy: -368.905 where: short stacking energy: -181.493 Base-Backbone interact. energy: -0.744 local terms energy: -193.995626 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -19.708 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -409.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.878188 (E_RNA) where: Base-Base interactions energy: -250.791 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.747 local terms energy: -158.340196 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -386.610198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610198 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.843 local terms energy: -162.779014 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -27.944 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -228.576133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.576133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.576133 (E_RNA) where: Base-Base interactions energy: -90.337 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.659 local terms energy: -137.580355 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: 0.321 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -175.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197642 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -43.773 Base-Backbone interact. energy: 2.257 local terms energy: -130.043245 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -2.672 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -742.542679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.542679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.542679 (E_RNA) where: Base-Base interactions energy: -512.706 where: short stacking energy: -228.904 Base-Backbone interact. energy: 0.675 local terms energy: -230.511573 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -67.702 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -735.849775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.849775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.849775 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -202.317 Base-Backbone interact. energy: -0.801 local terms energy: -220.084339 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -36.442 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -637.576166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.576166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.576166 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.505 local terms energy: -219.113971 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -644.340291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.340291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.340291 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -169.939 Base-Backbone interact. energy: -1.829 local terms energy: -211.680192 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -51.831 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: 313 Temperature: 1.100000 Total energy: -631.107251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.107251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107251 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.820 local terms energy: -195.014633 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -47.834 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -526.047352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047352 (E_RNA) where: Base-Base interactions energy: -339.260 where: short stacking energy: -148.083 Base-Backbone interact. energy: 0.844 local terms energy: -187.631120 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -411.585060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.585060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585060 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.390 local terms energy: -157.144523 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -31.334 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -356.090760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.090760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.090760 (E_RNA) where: Base-Base interactions energy: -220.280 where: short stacking energy: -118.415 Base-Backbone interact. energy: 1.697 local terms energy: -137.507077 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -252.066675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.066675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.066675 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -75.822 Base-Backbone interact. energy: -1.672 local terms energy: -113.674990 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -2.447 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -177.585934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.585934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.585934 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -64.903 Base-Backbone interact. energy: -1.011 local terms energy: -102.502954 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -755.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.066955 (E_RNA) where: Base-Base interactions energy: -516.276 where: short stacking energy: -226.653 Base-Backbone interact. energy: -1.616 local terms energy: -237.174504 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -732.275696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.275696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.275696 (E_RNA) where: Base-Base interactions energy: -513.551 where: short stacking energy: -202.166 Base-Backbone interact. energy: -2.326 local terms energy: -216.398645 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -57.094 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -666.686069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.686069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.686069 (E_RNA) where: Base-Base interactions energy: -464.990 where: short stacking energy: -201.315 Base-Backbone interact. energy: 0.335 local terms energy: -202.031268 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -637.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.336309 (E_RNA) where: Base-Base interactions energy: -454.158 where: short stacking energy: -192.424 Base-Backbone interact. energy: -0.773 local terms energy: -182.405169 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -638.334375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.334375 (E_RNA) where: Base-Base interactions energy: -453.245 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.661 local terms energy: -184.427906 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.483007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483007 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -168.019 Base-Backbone interact. energy: -3.024 local terms energy: -187.131656 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -423.901404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.901404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.901404 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -120.949 Base-Backbone interact. energy: -1.268 local terms energy: -171.821749 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.030 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -340.095218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.095218 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.332 local terms energy: -158.801988 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -207.142984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.142984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.142984 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -67.029 Base-Backbone interact. energy: 0.213 local terms energy: -119.776840 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -178.345213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.345213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345213 (E_RNA) where: Base-Base interactions energy: -58.499 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.691 local terms energy: -119.154646 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -745.949808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.949808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.949808 (E_RNA) where: Base-Base interactions energy: -511.402 where: short stacking energy: -221.924 Base-Backbone interact. energy: -3.312 local terms energy: -231.235967 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -36.901 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -733.315790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.315790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.315790 (E_RNA) where: Base-Base interactions energy: -513.442 where: short stacking energy: -200.249 Base-Backbone interact. energy: -1.001 local terms energy: -218.872521 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -53.141 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -696.743958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.743958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.743958 (E_RNA) where: Base-Base interactions energy: -488.212 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.529 local terms energy: -208.003266 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -654.700402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.700402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.700402 (E_RNA) where: Base-Base interactions energy: -457.503 where: short stacking energy: -175.951 Base-Backbone interact. energy: 2.176 local terms energy: -199.373693 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -589.734813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734813 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.748 local terms energy: -186.411027 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -591.705246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705246 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -181.188 Base-Backbone interact. energy: -1.989 local terms energy: -197.000742 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -405.969062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.969062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.969062 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -131.286 Base-Backbone interact. energy: 3.848 local terms energy: -167.199934 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -342.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.289879 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -103.810 Base-Backbone interact. energy: 0.226 local terms energy: -140.074787 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -16.425 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -205.288289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.288289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.288289 (E_RNA) where: Base-Base interactions energy: -78.477 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.730 local terms energy: -126.081295 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -189.731048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.731048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.731048 (E_RNA) where: Base-Base interactions energy: -74.316 where: short stacking energy: -55.050 Base-Backbone interact. energy: -0.792 local terms energy: -114.623014 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -747.476741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.476741 (E_RNA) where: Base-Base interactions energy: -527.854 where: short stacking energy: -217.113 Base-Backbone interact. energy: -1.513 local terms energy: -218.109530 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -734.599221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.599221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.599221 (E_RNA) where: Base-Base interactions energy: -497.621 where: short stacking energy: -219.967 Base-Backbone interact. energy: -1.463 local terms energy: -235.515511 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -70.365 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -677.695821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.695821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.695821 (E_RNA) where: Base-Base interactions energy: -457.382 where: short stacking energy: -193.200 Base-Backbone interact. energy: -0.633 local terms energy: -219.681287 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -52.836 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -627.144039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.144039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.144039 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -193.956 Base-Backbone interact. energy: 0.262 local terms energy: -205.607834 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -597.683622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683622 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -190.438 Base-Backbone interact. energy: 0.266 local terms energy: -212.238195 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -53.344 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -608.819124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819124 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.023 local terms energy: -200.114405 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -338.588209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.588209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.588209 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -84.750 Base-Backbone interact. energy: -1.661 local terms energy: -132.689506 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -405.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183639 (E_RNA) where: Base-Base interactions energy: -232.874 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.491 local terms energy: -171.819062 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.119 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -201.441933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.441933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441933 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -55.380 Base-Backbone interact. energy: 0.759 local terms energy: -122.183449 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -199.944157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.944157 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -59.762 Base-Backbone interact. energy: 7.032 local terms energy: -121.502838 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -4.401 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -760.570001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.570001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.570001 (E_RNA) where: Base-Base interactions energy: -539.083 where: short stacking energy: -202.389 Base-Backbone interact. energy: -3.043 local terms energy: -218.443654 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -54.335 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: 317 Temperature: 0.950000 Total energy: -739.913270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.913270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.913270 (E_RNA) where: Base-Base interactions energy: -501.198 where: short stacking energy: -232.343 Base-Backbone interact. energy: -0.639 local terms energy: -238.076694 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -679.529431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.529431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.529431 (E_RNA) where: Base-Base interactions energy: -464.745 where: short stacking energy: -182.010 Base-Backbone interact. energy: -0.712 local terms energy: -214.072703 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -56.141 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -645.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.636653 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.606 local terms energy: -211.744808 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -55.027 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -590.496413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496413 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -195.485 Base-Backbone interact. energy: 3.896 local terms energy: -202.659406 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -622.700851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.700851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.700851 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -187.474 Base-Backbone interact. energy: 0.563 local terms energy: -192.566891 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -353.457787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.457787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.457787 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -111.728 Base-Backbone interact. energy: 1.941 local terms energy: -153.974943 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -17.546 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: 317 Temperature: 1.250000 Total energy: -372.617257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.617257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.617257 (E_RNA) where: Base-Base interactions energy: -216.944 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.542 local terms energy: -155.131203 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -205.416045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.416045 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -53.318 Base-Backbone interact. energy: 0.063 local terms energy: -130.410335 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -202.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.167412 (E_RNA) where: Base-Base interactions energy: -72.268 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.285 local terms energy: -129.614010 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -754.712793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.712793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.712793 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -202.532 Base-Backbone interact. energy: -2.032 local terms energy: -228.089852 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -55.776 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -742.400672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.400672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.400672 (E_RNA) where: Base-Base interactions energy: -505.556 where: short stacking energy: -238.404 Base-Backbone interact. energy: -0.415 local terms energy: -236.429068 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -661.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.283761 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.264 local terms energy: -209.492552 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -634.402669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.402669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.402669 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -184.851 Base-Backbone interact. energy: -0.409 local terms energy: -210.841922 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -649.131955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.131955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.131955 (E_RNA) where: Base-Base interactions energy: -448.775 where: short stacking energy: -189.870 Base-Backbone interact. energy: -0.547 local terms energy: -199.809649 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -556.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517974 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -171.456 Base-Backbone interact. energy: -2.008 local terms energy: -194.187575 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -402.129730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.129730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.129730 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -109.638 Base-Backbone interact. energy: -1.283 local terms energy: -166.207579 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -327.684366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.684366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.684366 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -110.581 Base-Backbone interact. energy: 0.086 local terms energy: -147.727051 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -199.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.802095 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.832 local terms energy: -130.658722 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -193.421496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.421496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.421496 (E_RNA) where: Base-Base interactions energy: -81.741 where: short stacking energy: -57.467 Base-Backbone interact. energy: 0.987 local terms energy: -112.668342 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: 0.975 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -745.386275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.386275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.386275 (E_RNA) where: Base-Base interactions energy: -510.551 where: short stacking energy: -209.672 Base-Backbone interact. energy: -1.892 local terms energy: -232.942466 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -56.081 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -753.492019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.492019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.492019 (E_RNA) where: Base-Base interactions energy: -517.524 where: short stacking energy: -223.983 Base-Backbone interact. energy: -0.837 local terms energy: -235.130439 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -632.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.533792 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -186.299 Base-Backbone interact. energy: -1.460 local terms energy: -209.803490 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.617 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -624.793012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.793012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793012 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.562 local terms energy: -210.530240 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.925 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -634.457207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.457207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.457207 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -175.399 Base-Backbone interact. energy: 0.372 local terms energy: -199.066712 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.963017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963017 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.833 local terms energy: -202.342371 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -407.373363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.373363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.373363 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.210 local terms energy: -158.078270 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -354.956092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.956092 (E_RNA) where: Base-Base interactions energy: -189.568 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.729 local terms energy: -164.659567 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -192.149675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.149675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.149675 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.387 local terms energy: -126.330572 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -189.365017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.365017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.365017 (E_RNA) where: Base-Base interactions energy: -59.423 where: short stacking energy: -43.862 Base-Backbone interact. energy: 2.603 local terms energy: -132.545030 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: 6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -749.096215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.096215 (E_RNA) where: Base-Base interactions energy: -525.203 where: short stacking energy: -223.174 Base-Backbone interact. energy: -0.693 local terms energy: -223.200855 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -744.889171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.889171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.889171 (E_RNA) where: Base-Base interactions energy: -512.527 where: short stacking energy: -203.568 Base-Backbone interact. energy: -0.819 local terms energy: -231.542831 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -651.061250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.061250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.061250 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -201.910 Base-Backbone interact. energy: 2.688 local terms energy: -215.248796 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -628.105924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.105924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.105924 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -192.059 Base-Backbone interact. energy: -0.154 local terms energy: -184.393881 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -619.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.628818 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.892 local terms energy: -202.654727 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -573.736021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736021 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -174.159 Base-Backbone interact. energy: 0.615 local terms energy: -194.866943 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -42.354 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -348.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.751921 (E_RNA) where: Base-Base interactions energy: -202.526 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.479 local terms energy: -145.746467 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -381.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.706973 (E_RNA) where: Base-Base interactions energy: -224.402 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.162 local terms energy: -157.143131 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -206.391990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.391990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.391990 (E_RNA) where: Base-Base interactions energy: -91.952 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.533 local terms energy: -113.906787 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -194.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.748943 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.628 local terms energy: -119.262496 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 1.589 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: 321 Temperature: 0.900000 Total energy: -749.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.069864 (E_RNA) where: Base-Base interactions energy: -512.398 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.908 local terms energy: -235.764137 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -66.366 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -740.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.741836 (E_RNA) where: Base-Base interactions energy: -513.231 where: short stacking energy: -206.544 Base-Backbone interact. energy: -1.722 local terms energy: -225.788277 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -38.805 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -669.175690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.175690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.175690 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.327 local terms energy: -225.112439 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -627.364110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.364110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.364110 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -193.555 Base-Backbone interact. energy: -1.241 local terms energy: -205.019493 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -53.972 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -603.023704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023704 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.858 local terms energy: -176.900209 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -589.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574988 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -182.675 Base-Backbone interact. energy: -0.760 local terms energy: -203.806054 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -360.573406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.573406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.573406 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -124.828 Base-Backbone interact. energy: 2.768 local terms energy: -161.748516 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -429.273628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.273628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.273628 (E_RNA) where: Base-Base interactions energy: -265.175 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.967 local terms energy: -163.132143 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -200.270827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.270827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.270827 (E_RNA) where: Base-Base interactions energy: -75.248 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.882 local terms energy: -124.141201 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -177.691630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.691630 (E_RNA) where: Base-Base interactions energy: -60.505 where: short stacking energy: -44.940 Base-Backbone interact. energy: 0.544 local terms energy: -117.731371 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -731.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.921463 (E_RNA) where: Base-Base interactions energy: -521.591 where: short stacking energy: -202.395 Base-Backbone interact. energy: -1.307 local terms energy: -209.023239 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -730.862767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.862767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.862767 (E_RNA) where: Base-Base interactions energy: -502.390 where: short stacking energy: -210.392 Base-Backbone interact. energy: -0.435 local terms energy: -228.037381 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -656.855191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.855191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.855191 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.355 local terms energy: -216.537278 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -673.099813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.099813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.099813 (E_RNA) where: Base-Base interactions energy: -459.588 where: short stacking energy: -193.650 Base-Backbone interact. energy: -1.155 local terms energy: -212.357250 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -62.578 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -601.926631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926631 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -185.495 Base-Backbone interact. energy: -1.059 local terms energy: -218.683369 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -583.407566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407566 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -172.124 Base-Backbone interact. energy: -1.686 local terms energy: -188.858313 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -434.676270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.676270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.676270 (E_RNA) where: Base-Base interactions energy: -271.667 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.890 local terms energy: -162.119311 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -393.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.108433 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -119.468 Base-Backbone interact. energy: 0.668 local terms energy: -153.739256 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -233.335568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335568 (E_RNA) where: Base-Base interactions energy: -93.424 where: short stacking energy: -77.870 Base-Backbone interact. energy: 0.573 local terms energy: -140.485013 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -9.955 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -183.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.059121 (E_RNA) where: Base-Base interactions energy: -55.492 where: short stacking energy: -52.181 Base-Backbone interact. energy: 0.941 local terms energy: -128.507883 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -4.086 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -725.664378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.664378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.664378 (E_RNA) where: Base-Base interactions energy: -506.143 where: short stacking energy: -199.054 Base-Backbone interact. energy: -1.523 local terms energy: -217.997887 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -55.060 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -734.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.828904 (E_RNA) where: Base-Base interactions energy: -506.081 where: short stacking energy: -216.623 Base-Backbone interact. energy: 0.918 local terms energy: -229.666496 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -61.351 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -642.808334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.808334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.808334 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -179.684 Base-Backbone interact. energy: 0.924 local terms energy: -211.807309 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -43.876 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -689.710238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.710238 (E_RNA) where: Base-Base interactions energy: -482.554 where: short stacking energy: -202.903 Base-Backbone interact. energy: -0.007 local terms energy: -207.149669 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -59.700 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -562.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737874 (E_RNA) where: Base-Base interactions energy: -365.204 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.387 local terms energy: -197.146685 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -50.458 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -596.225308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225308 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -162.298 Base-Backbone interact. energy: -1.390 local terms energy: -192.608054 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -54.383 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -413.336477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.336477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.336477 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -125.960 Base-Backbone interact. energy: -1.935 local terms energy: -169.368943 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -344.478697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.478697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478697 (E_RNA) where: Base-Base interactions energy: -189.430 where: short stacking energy: -104.863 Base-Backbone interact. energy: 0.159 local terms energy: -155.207345 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.110 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -230.255152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.255152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.255152 (E_RNA) where: Base-Base interactions energy: -115.909 where: short stacking energy: -65.347 Base-Backbone interact. energy: -1.293 local terms energy: -113.053709 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: 1.851 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -223.003470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.003470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.003470 (E_RNA) where: Base-Base interactions energy: -104.194 where: short stacking energy: -66.563 Base-Backbone interact. energy: 6.001 local terms energy: -124.809851 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: 3.547 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -730.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.657989 (E_RNA) where: Base-Base interactions energy: -513.456 where: short stacking energy: -200.489 Base-Backbone interact. energy: -0.186 local terms energy: -217.016072 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -58.402 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -719.128583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.128583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.128583 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -192.266 Base-Backbone interact. energy: -1.474 local terms energy: -218.440199 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -47.657 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -716.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.140007 (E_RNA) where: Base-Base interactions energy: -493.830 where: short stacking energy: -205.104 Base-Backbone interact. energy: -0.721 local terms energy: -221.589290 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -625.068156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.068156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.068156 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -187.523 Base-Backbone interact. energy: -1.129 local terms energy: -199.910790 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -50.637 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -595.095766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095766 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.777 local terms energy: -203.810060 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -45.396 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -530.160317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160317 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.322 local terms energy: -187.179840 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -370.467685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.467685 (E_RNA) where: Base-Base interactions energy: -218.850 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.446 local terms energy: -151.171590 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -400.529451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.529451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529451 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -127.316 Base-Backbone interact. energy: 1.010 local terms energy: -159.428611 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.982 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -246.863603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.863603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.863603 (E_RNA) where: Base-Base interactions energy: -129.989 where: short stacking energy: -81.871 Base-Backbone interact. energy: 0.337 local terms energy: -117.211874 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -188.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.474789 (E_RNA) where: Base-Base interactions energy: -72.810 where: short stacking energy: -57.867 Base-Backbone interact. energy: -0.973 local terms energy: -114.691466 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: 3.878 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -734.763454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.763454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.763454 (E_RNA) where: Base-Base interactions energy: -494.090 where: short stacking energy: -225.018 Base-Backbone interact. energy: -0.132 local terms energy: -240.541308 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -731.742934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.742934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.742934 (E_RNA) where: Base-Base interactions energy: -506.030 where: short stacking energy: -203.900 Base-Backbone interact. energy: 1.881 local terms energy: -227.593816 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -64.615 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -694.565846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.565846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.565846 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -196.164 Base-Backbone interact. energy: -1.276 local terms energy: -193.820970 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -617.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.400635 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -177.952 Base-Backbone interact. energy: 0.041 local terms energy: -193.535087 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.886 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -605.614037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614037 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -181.163 Base-Backbone interact. energy: -1.928 local terms energy: -183.645941 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -526.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.786845 (E_RNA) where: Base-Base interactions energy: -336.151 where: short stacking energy: -153.469 Base-Backbone interact. energy: 0.141 local terms energy: -190.777392 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -30.461 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -378.507510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.507510 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -112.525 Base-Backbone interact. energy: -1.124 local terms energy: -170.305553 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -380.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989644 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -115.011 Base-Backbone interact. energy: 2.019 local terms energy: -153.287499 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -18.937 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -209.875364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.875364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.875364 (E_RNA) where: Base-Base interactions energy: -72.499 where: short stacking energy: -70.531 Base-Backbone interact. energy: -1.640 local terms energy: -135.736929 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -185.452927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.452927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.452927 (E_RNA) where: Base-Base interactions energy: -61.015 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.138 local terms energy: -124.299372 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 2.365 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -744.810784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.810784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.810784 (E_RNA) where: Base-Base interactions energy: -502.769 where: short stacking energy: -230.825 Base-Backbone interact. energy: -0.377 local terms energy: -241.664871 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -37.535 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -724.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.094606 (E_RNA) where: Base-Base interactions energy: -507.334 where: short stacking energy: -211.548 Base-Backbone interact. energy: 1.358 local terms energy: -218.119097 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -63.195 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -705.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.033542 (E_RNA) where: Base-Base interactions energy: -494.462 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.463 local terms energy: -210.108525 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -54.520 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -619.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.186748 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -169.749 Base-Backbone interact. energy: -2.095 local terms energy: -189.524927 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -47.517 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -617.383019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.383019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.383019 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -185.356 Base-Backbone interact. energy: 0.789 local terms energy: -198.114384 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -587.318245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318245 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -183.190 Base-Backbone interact. energy: -0.874 local terms energy: -212.625060 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -33.395 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -419.094317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.094317 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -116.960 Base-Backbone interact. energy: -3.431 local terms energy: -150.964391 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -18.523 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -318.491050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491050 (E_RNA) where: Base-Base interactions energy: -170.911 where: short stacking energy: -91.890 Base-Backbone interact. energy: 4.000 local terms energy: -151.579988 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -226.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829414 (E_RNA) where: Base-Base interactions energy: -108.857 where: short stacking energy: -72.892 Base-Backbone interact. energy: 1.315 local terms energy: -119.287495 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -189.906352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.906352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.906352 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -60.928 Base-Backbone interact. energy: 0.065 local terms energy: -122.693649 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: 4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -741.638434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.638434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.638434 (E_RNA) where: Base-Base interactions energy: -505.432 where: short stacking energy: -229.436 Base-Backbone interact. energy: -1.238 local terms energy: -234.968195 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -716.476725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.476725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.476725 (E_RNA) where: Base-Base interactions energy: -489.258 where: short stacking energy: -218.490 Base-Backbone interact. energy: 0.051 local terms energy: -227.269738 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -711.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.253924 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -196.344 Base-Backbone interact. energy: -1.718 local terms energy: -215.237576 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -647.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.507300 (E_RNA) where: Base-Base interactions energy: -461.715 where: short stacking energy: -177.233 Base-Backbone interact. energy: -1.096 local terms energy: -184.696677 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.422303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422303 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.997 local terms energy: -183.939289 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -581.872103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872103 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -176.789 Base-Backbone interact. energy: -0.219 local terms energy: -206.194255 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -49.328 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -443.804833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.804833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.804833 (E_RNA) where: Base-Base interactions energy: -281.208 where: short stacking energy: -125.577 Base-Backbone interact. energy: 0.742 local terms energy: -163.338340 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -354.602111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.602111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.602111 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.096 local terms energy: -141.431838 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -252.832426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.832426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.832426 (E_RNA) where: Base-Base interactions energy: -117.266 where: short stacking energy: -73.097 Base-Backbone interact. energy: 0.541 local terms energy: -136.107694 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -10.750 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -194.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.239869 (E_RNA) where: Base-Base interactions energy: -71.090 where: short stacking energy: -56.249 Base-Backbone interact. energy: 1.526 local terms energy: -124.675956 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: 2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -727.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.162162 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -212.459 Base-Backbone interact. energy: -0.042 local terms energy: -235.298595 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -727.125376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.125376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.125376 (E_RNA) where: Base-Base interactions energy: -495.169 where: short stacking energy: -224.134 Base-Backbone interact. energy: -1.403 local terms energy: -230.552824 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -718.444447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.444447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.444447 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -192.232 Base-Backbone interact. energy: -2.972 local terms energy: -208.464790 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -645.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.482165 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.996 local terms energy: -197.146506 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -614.685872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.685872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.685872 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.148 local terms energy: -203.868327 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.856 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -559.759897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759897 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -174.142 Base-Backbone interact. energy: -2.129 local terms energy: -184.702835 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -399.764927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.764927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.764927 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.526 local terms energy: -162.242625 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -363.108865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.108865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108865 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.363 local terms energy: -169.024535 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -196.790524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.790524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.790524 (E_RNA) where: Base-Base interactions energy: -89.610 where: short stacking energy: -69.418 Base-Backbone interact. energy: 0.317 local terms energy: -107.497859 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -227.401435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.401435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.401435 (E_RNA) where: Base-Base interactions energy: -113.693 where: short stacking energy: -61.492 Base-Backbone interact. energy: 0.927 local terms energy: -114.635972 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -726.011157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.011157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.011157 (E_RNA) where: Base-Base interactions energy: -493.164 where: short stacking energy: -219.162 Base-Backbone interact. energy: 0.129 local terms energy: -232.976486 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -66.503 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -734.501349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.501349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.501349 (E_RNA) where: Base-Base interactions energy: -521.190 where: short stacking energy: -208.185 Base-Backbone interact. energy: -1.432 local terms energy: -211.879327 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -720.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.321043 (E_RNA) where: Base-Base interactions energy: -493.339 where: short stacking energy: -207.010 Base-Backbone interact. energy: -0.149 local terms energy: -226.833562 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -639.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.132535 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -175.308 Base-Backbone interact. energy: -1.290 local terms energy: -215.867339 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -612.817160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817160 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -156.075 Base-Backbone interact. energy: 0.206 local terms energy: -192.511388 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -511.331208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.331208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.331208 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.347 local terms energy: -183.160082 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -21.133 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -415.838406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.838406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838406 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -120.125 Base-Backbone interact. energy: -1.222 local terms energy: -162.100126 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -345.795838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.795838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.795838 (E_RNA) where: Base-Base interactions energy: -196.782 where: short stacking energy: -106.896 Base-Backbone interact. energy: -0.204 local terms energy: -148.809578 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -11.940 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -197.089860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.089860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.089860 (E_RNA) where: Base-Base interactions energy: -76.670 where: short stacking energy: -64.716 Base-Backbone interact. energy: 0.319 local terms energy: -120.738522 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -269.067143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.067143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.067143 (E_RNA) where: Base-Base interactions energy: -142.509 where: short stacking energy: -88.599 Base-Backbone interact. energy: -1.064 local terms energy: -125.494423 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -9.068 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -735.407685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.407685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.407685 (E_RNA) where: Base-Base interactions energy: -518.491 where: short stacking energy: -197.417 Base-Backbone interact. energy: -0.071 local terms energy: -216.846087 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -51.534 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: 330 Temperature: 0.950000 Total energy: -708.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.466216 (E_RNA) where: Base-Base interactions energy: -489.683 where: short stacking energy: -211.290 Base-Backbone interact. energy: -0.653 local terms energy: -218.130561 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -724.907127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.907127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.907127 (E_RNA) where: Base-Base interactions energy: -484.981 where: short stacking energy: -222.766 Base-Backbone interact. energy: -1.212 local terms energy: -238.714546 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -627.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.193215 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -181.724 Base-Backbone interact. energy: -2.670 local terms energy: -201.557573 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -594.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797694 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -165.148 Base-Backbone interact. energy: -1.290 local terms energy: -191.896788 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -516.501951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501951 (E_RNA) where: Base-Base interactions energy: -336.525 where: short stacking energy: -153.649 Base-Backbone interact. energy: -1.152 local terms energy: -178.825639 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -452.340278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.340278 (E_RNA) where: Base-Base interactions energy: -275.651 where: short stacking energy: -124.525 Base-Backbone interact. energy: 1.387 local terms energy: -178.076820 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -332.992075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.992075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.992075 (E_RNA) where: Base-Base interactions energy: -170.831 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.361 local terms energy: -161.799913 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -276.138848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.138848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.138848 (E_RNA) where: Base-Base interactions energy: -134.064 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.764 local terms energy: -141.310970 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -202.670524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.670524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670524 (E_RNA) where: Base-Base interactions energy: -97.166 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.704 local terms energy: -104.799829 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 2.705 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -721.023812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.023812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.023812 (E_RNA) where: Base-Base interactions energy: -489.892 where: short stacking energy: -189.727 Base-Backbone interact. energy: -0.980 local terms energy: -230.151740 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -35.615 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: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -746.920998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.920998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.920998 (E_RNA) where: Base-Base interactions energy: -507.028 where: short stacking energy: -226.580 Base-Backbone interact. energy: -0.705 local terms energy: -239.187118 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -66.599 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -708.448795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.448795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.448795 (E_RNA) where: Base-Base interactions energy: -476.507 where: short stacking energy: -198.237 Base-Backbone interact. energy: -0.013 local terms energy: -231.928850 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -29.632 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -652.109475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.109475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.109475 (E_RNA) where: Base-Base interactions energy: -460.083 where: short stacking energy: -188.997 Base-Backbone interact. energy: 0.829 local terms energy: -192.855812 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -609.170070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170070 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.888 local terms energy: -207.171875 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -46.267 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: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -507.744522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.744522 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -148.965 Base-Backbone interact. energy: 2.046 local terms energy: -170.680102 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -427.584830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.584830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.584830 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -103.534 Base-Backbone interact. energy: -0.279 local terms energy: -160.710742 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -343.103902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.103902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.103902 (E_RNA) where: Base-Base interactions energy: -180.327 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.579 local terms energy: -162.197806 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -262.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.809226 (E_RNA) where: Base-Base interactions energy: -133.712 where: short stacking energy: -89.637 Base-Backbone interact. energy: -0.409 local terms energy: -128.688050 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -13.846 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -192.907074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.907074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.907074 (E_RNA) where: Base-Base interactions energy: -95.184 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.214 local terms energy: -97.508984 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: 12.115 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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -744.085176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.085176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.085176 (E_RNA) where: Base-Base interactions energy: -520.430 where: short stacking energy: -206.296 Base-Backbone interact. energy: 0.197 local terms energy: -223.851878 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -40.353 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -748.636391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.636391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.636391 (E_RNA) where: Base-Base interactions energy: -512.704 where: short stacking energy: -228.349 Base-Backbone interact. energy: -2.765 local terms energy: -233.168069 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -65.516 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -700.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.338446 (E_RNA) where: Base-Base interactions energy: -495.164 where: short stacking energy: -212.121 Base-Backbone interact. energy: -0.070 local terms energy: -205.104045 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -70.983 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -650.063538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.063538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.063538 (E_RNA) where: Base-Base interactions energy: -456.358 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.877 local terms energy: -192.827793 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -615.699212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.699212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699212 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -176.793 Base-Backbone interact. energy: 0.337 local terms energy: -210.455176 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.313 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -489.884064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.884064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884064 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -138.452 Base-Backbone interact. energy: -1.056 local terms energy: -185.315334 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -433.870385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.870385 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.849 local terms energy: -165.131154 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -16.343 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -384.198456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.198456 (E_RNA) where: Base-Base interactions energy: -229.099 where: short stacking energy: -111.056 Base-Backbone interact. energy: 0.567 local terms energy: -155.666413 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -259.494323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494323 (E_RNA) where: Base-Base interactions energy: -137.111 where: short stacking energy: -89.379 Base-Backbone interact. energy: 4.224 local terms energy: -126.606973 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -208.896656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896656 (E_RNA) where: Base-Base interactions energy: -89.837 where: short stacking energy: -63.099 Base-Backbone interact. energy: -1.619 local terms energy: -117.440892 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -751.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.268204 (E_RNA) where: Base-Base interactions energy: -532.921 where: short stacking energy: -216.305 Base-Backbone interact. energy: -0.270 local terms energy: -218.077714 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -747.533723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.533723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.533723 (E_RNA) where: Base-Base interactions energy: -503.594 where: short stacking energy: -228.673 Base-Backbone interact. energy: -3.329 local terms energy: -240.610952 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -699.267852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.267852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.267852 (E_RNA) where: Base-Base interactions energy: -490.580 where: short stacking energy: -214.145 Base-Backbone interact. energy: -0.579 local terms energy: -208.109000 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -60.078 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -616.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497925 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -179.798 Base-Backbone interact. energy: -1.280 local terms energy: -200.142871 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -626.876716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.876716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.876716 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -172.496 Base-Backbone interact. energy: -1.537 local terms energy: -201.274634 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -476.164261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164261 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -143.345 Base-Backbone interact. energy: 0.520 local terms energy: -179.489279 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -37.988 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: 333 Temperature: 1.200000 Total energy: -432.979276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.979276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979276 (E_RNA) where: Base-Base interactions energy: -264.567 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.966 local terms energy: -167.446763 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -347.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370898 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -99.948 Base-Backbone interact. energy: 0.453 local terms energy: -155.986045 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -261.084153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.084153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.084153 (E_RNA) where: Base-Base interactions energy: -120.756 where: short stacking energy: -72.397 Base-Backbone interact. energy: -1.048 local terms energy: -139.280874 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -189.874852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.874852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874852 (E_RNA) where: Base-Base interactions energy: -76.492 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.211 local terms energy: -113.171672 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: 2.971 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -744.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.958288 (E_RNA) where: Base-Base interactions energy: -506.041 where: short stacking energy: -225.093 Base-Backbone interact. energy: -4.333 local terms energy: -234.583576 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -738.176840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.176840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.176840 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -195.660 Base-Backbone interact. energy: -1.149 local terms energy: -232.072069 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -689.714688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.714688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.714688 (E_RNA) where: Base-Base interactions energy: -473.589 where: short stacking energy: -213.412 Base-Backbone interact. energy: -0.890 local terms energy: -215.235915 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -615.737490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.737490 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -182.332 Base-Backbone interact. energy: -0.326 local terms energy: -205.624821 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -602.142801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142801 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.631 local terms energy: -196.149343 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -497.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530798 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.635 local terms energy: -188.603423 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -439.561925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.561925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.561925 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -123.589 Base-Backbone interact. energy: 1.218 local terms energy: -177.853085 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -365.117419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.117419 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.696 local terms energy: -163.581716 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -24.154 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -240.654892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.654892 (E_RNA) where: Base-Base interactions energy: -127.453 where: short stacking energy: -70.849 Base-Backbone interact. energy: 2.707 local terms energy: -115.908788 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -2.542 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -185.485188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.485188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.485188 (E_RNA) where: Base-Base interactions energy: -62.728 where: short stacking energy: -61.240 Base-Backbone interact. energy: -0.391 local terms energy: -122.366359 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -740.802271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.802271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.802271 (E_RNA) where: Base-Base interactions energy: -503.469 where: short stacking energy: -223.425 Base-Backbone interact. energy: -1.335 local terms energy: -235.997568 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -69.003 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -696.603676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.603676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603676 (E_RNA) where: Base-Base interactions energy: -479.214 where: short stacking energy: -213.020 Base-Backbone interact. energy: -1.247 local terms energy: -216.142178 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -712.913228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.913228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.913228 (E_RNA) where: Base-Base interactions energy: -498.682 where: short stacking energy: -189.902 Base-Backbone interact. energy: -1.470 local terms energy: -212.761578 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -612.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.871550 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -182.737 Base-Backbone interact. energy: -0.615 local terms energy: -203.306085 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -50.334 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.168467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168467 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.548 local terms energy: -188.501714 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -434.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.090138 (E_RNA) where: Base-Base interactions energy: -278.731 where: short stacking energy: -131.495 Base-Backbone interact. energy: 0.862 local terms energy: -156.220591 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -472.819536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.819536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.819536 (E_RNA) where: Base-Base interactions energy: -303.515 where: short stacking energy: -125.782 Base-Backbone interact. energy: 3.925 local terms energy: -173.229954 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -360.613040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.613040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.613040 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -105.533 Base-Backbone interact. energy: 0.223 local terms energy: -165.856167 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -253.700840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.700840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.700840 (E_RNA) where: Base-Base interactions energy: -118.010 where: short stacking energy: -67.946 Base-Backbone interact. energy: -0.524 local terms energy: -135.166098 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -198.072786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.072786 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.132 local terms energy: -125.398489 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -0.218 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -727.230967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.230967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.230967 (E_RNA) where: Base-Base interactions energy: -497.632 where: short stacking energy: -216.538 Base-Backbone interact. energy: -0.501 local terms energy: -229.097944 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -65.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -725.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.667848 (E_RNA) where: Base-Base interactions energy: -486.487 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.532 local terms energy: -238.649456 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -68.107 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -727.582628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.582628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.582628 (E_RNA) where: Base-Base interactions energy: -523.238 where: short stacking energy: -203.124 Base-Backbone interact. energy: 2.387 local terms energy: -206.731934 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -631.610944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.610944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.610944 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -177.416 Base-Backbone interact. energy: 1.369 local terms energy: -206.320002 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -599.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.798787 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.157 local terms energy: -197.228958 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -443.807408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.807408 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -131.188 Base-Backbone interact. energy: -1.035 local terms energy: -183.489154 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -34.850 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -426.401362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.401362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.401362 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.288 local terms energy: -167.775206 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -364.767614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.767614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767614 (E_RNA) where: Base-Base interactions energy: -212.238 where: short stacking energy: -109.855 Base-Backbone interact. energy: -1.593 local terms energy: -150.936438 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -272.481151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.481151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.481151 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -67.933 Base-Backbone interact. energy: -1.313 local terms energy: -132.375282 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -9.750 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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -201.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.598473 (E_RNA) where: Base-Base interactions energy: -86.593 where: short stacking energy: -52.607 Base-Backbone interact. energy: 1.302 local terms energy: -116.306943 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: 11.920 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -723.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.925622 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -203.279 Base-Backbone interact. energy: -1.649 local terms energy: -225.409637 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -742.474361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.474361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.474361 (E_RNA) where: Base-Base interactions energy: -528.284 where: short stacking energy: -214.702 Base-Backbone interact. energy: -2.190 local terms energy: -211.999736 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -54.645 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: 337 Temperature: 1.000000 Total energy: -719.142485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.142485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.142485 (E_RNA) where: Base-Base interactions energy: -491.294 where: short stacking energy: -222.783 Base-Backbone interact. energy: -0.551 local terms energy: -227.297983 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -635.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.308706 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -185.566 Base-Backbone interact. energy: -0.317 local terms energy: -203.694934 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -580.138564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138564 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.431 local terms energy: -192.031878 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -44.667 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: 337 Temperature: 1.150000 Total energy: -472.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550368 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -147.043 Base-Backbone interact. energy: -1.718 local terms energy: -185.523137 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -421.385253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.385253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.385253 (E_RNA) where: Base-Base interactions energy: -253.595 where: short stacking energy: -116.335 Base-Backbone interact. energy: -1.932 local terms energy: -165.858618 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -356.757109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.757109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757109 (E_RNA) where: Base-Base interactions energy: -197.162 where: short stacking energy: -104.225 Base-Backbone interact. energy: -1.361 local terms energy: -158.234046 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -279.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980154 (E_RNA) where: Base-Base interactions energy: -131.850 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.729 local terms energy: -147.400827 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -207.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.995573 (E_RNA) where: Base-Base interactions energy: -90.036 where: short stacking energy: -60.267 Base-Backbone interact. energy: -1.082 local terms energy: -116.877910 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -0.571 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -744.917979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.917979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.917979 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -217.216 Base-Backbone interact. energy: -1.092 local terms energy: -216.458061 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -67.116 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -730.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.485386 (E_RNA) where: Base-Base interactions energy: -501.413 where: short stacking energy: -202.325 Base-Backbone interact. energy: -0.930 local terms energy: -228.141671 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -710.771441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.771441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.771441 (E_RNA) where: Base-Base interactions energy: -478.652 where: short stacking energy: -207.471 Base-Backbone interact. energy: -2.249 local terms energy: -229.870350 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835586 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -178.035 Base-Backbone interact. energy: 0.106 local terms energy: -191.236497 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -596.693354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693354 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -164.096 Base-Backbone interact. energy: -1.313 local terms energy: -198.216293 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.515 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -494.486713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486713 (E_RNA) where: Base-Base interactions energy: -300.387 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.502 local terms energy: -192.597909 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -456.433666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.433666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.433666 (E_RNA) where: Base-Base interactions energy: -300.417 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.047 local terms energy: -154.969368 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -399.932105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.932105 (E_RNA) where: Base-Base interactions energy: -239.899 where: short stacking energy: -111.341 Base-Backbone interact. energy: -2.251 local terms energy: -157.782096 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -16.002 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -282.705531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.705531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.705531 (E_RNA) where: Base-Base interactions energy: -131.857 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.964 local terms energy: -149.884633 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -17.311 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -185.908312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.908312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.908312 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.225 local terms energy: -113.511017 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: 8.035 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -743.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.743058 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -217.090 Base-Backbone interact. energy: -0.145 local terms energy: -238.965019 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -735.941569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.941569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.941569 (E_RNA) where: Base-Base interactions energy: -508.131 where: short stacking energy: -211.034 Base-Backbone interact. energy: -0.139 local terms energy: -227.671093 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -57.954 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: 339 Temperature: 1.000000 Total energy: -715.868323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.868323 (E_RNA) where: Base-Base interactions energy: -481.056 where: short stacking energy: -208.523 Base-Backbone interact. energy: -2.007 local terms energy: -232.805153 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -618.284086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.284086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.284086 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.710 local terms energy: -205.777793 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -587.472014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472014 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -155.613 Base-Backbone interact. energy: -2.162 local terms energy: -192.828349 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -517.628475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628475 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -150.002 Base-Backbone interact. energy: 0.478 local terms energy: -188.235212 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -30.123 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -462.278284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278284 (E_RNA) where: Base-Base interactions energy: -296.461 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.655 local terms energy: -165.162022 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -32.072 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -380.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731256 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -109.941 Base-Backbone interact. energy: 1.952 local terms energy: -159.759516 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -294.047139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.047139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047139 (E_RNA) where: Base-Base interactions energy: -165.791 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.785 local terms energy: -127.471402 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -196.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.075110 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -59.228 Base-Backbone interact. energy: -0.965 local terms energy: -124.404427 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -4.836 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -747.537290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.537290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.537290 (E_RNA) where: Base-Base interactions energy: -520.574 where: short stacking energy: -214.939 Base-Backbone interact. energy: -0.013 local terms energy: -226.950565 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -744.516942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.516942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.516942 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -204.935 Base-Backbone interact. energy: -2.651 local terms energy: -227.321209 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -62.635 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -727.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.446823 (E_RNA) where: Base-Base interactions energy: -497.084 where: short stacking energy: -214.783 Base-Backbone interact. energy: -0.604 local terms energy: -229.758377 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -33.658 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.564879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564879 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.624 local terms energy: -199.146897 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -597.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540337 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -162.798 Base-Backbone interact. energy: -1.255 local terms energy: -196.819522 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -46.885 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -503.685481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685481 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.390 local terms energy: -185.353863 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -376.959588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959588 (E_RNA) where: Base-Base interactions energy: -219.401 where: short stacking energy: -106.170 Base-Backbone interact. energy: -0.176 local terms energy: -157.383122 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -17.671 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -400.961022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961022 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -113.429 Base-Backbone interact. energy: 0.409 local terms energy: -152.728712 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -262.376603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.376603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.376603 (E_RNA) where: Base-Base interactions energy: -135.927 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.023 local terms energy: -126.426724 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -192.366161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.366161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.366161 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.745 local terms energy: -126.499006 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -728.216269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.216269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.216269 (E_RNA) where: Base-Base interactions energy: -506.797 where: short stacking energy: -215.585 Base-Backbone interact. energy: -0.661 local terms energy: -220.758254 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -738.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.939465 (E_RNA) where: Base-Base interactions energy: -504.896 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.658 local terms energy: -233.385844 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -31.178 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -714.455312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.455312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.455312 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -208.484 Base-Backbone interact. energy: -1.888 local terms energy: -214.609043 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -60.874 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -616.323266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.323266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323266 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -167.247 Base-Backbone interact. energy: 0.393 local terms energy: -202.272101 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -583.807702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807702 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.705 local terms energy: -204.361893 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -518.614425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.614425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.614425 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.933 local terms energy: -190.801172 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -409.019800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.019800 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -127.721 Base-Backbone interact. energy: -1.187 local terms energy: -156.717393 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -379.638040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.638040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.638040 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -112.105 Base-Backbone interact. energy: 0.976 local terms energy: -150.840477 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -251.725350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.725350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.725350 (E_RNA) where: Base-Base interactions energy: -124.192 where: short stacking energy: -67.077 Base-Backbone interact. energy: 0.709 local terms energy: -128.243018 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: 4.798 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -183.956321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.956321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.956321 (E_RNA) where: Base-Base interactions energy: -86.218 where: short stacking energy: -70.535 Base-Backbone interact. energy: 0.683 local terms energy: -98.420491 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -753.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.536020 (E_RNA) where: Base-Base interactions energy: -520.791 where: short stacking energy: -222.948 Base-Backbone interact. energy: -0.475 local terms energy: -232.270031 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -712.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.694566 (E_RNA) where: Base-Base interactions energy: -478.393 where: short stacking energy: -212.314 Base-Backbone interact. energy: 0.135 local terms energy: -234.435982 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -735.240301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.240301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.240301 (E_RNA) where: Base-Base interactions energy: -519.595 where: short stacking energy: -216.244 Base-Backbone interact. energy: -1.028 local terms energy: -214.617743 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -59.915 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: 342 Temperature: 1.050000 Total energy: -605.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272954 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -166.749 Base-Backbone interact. energy: -1.099 local terms energy: -219.337465 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -589.422348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422348 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.190 local terms energy: -201.567334 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.840 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -504.123074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123074 (E_RNA) where: Base-Base interactions energy: -342.009 where: short stacking energy: -147.500 Base-Backbone interact. energy: 0.754 local terms energy: -162.868010 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -381.490519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.490519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.490519 (E_RNA) where: Base-Base interactions energy: -226.582 where: short stacking energy: -109.355 Base-Backbone interact. energy: 0.784 local terms energy: -155.692000 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -389.428698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.428698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428698 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -114.023 Base-Backbone interact. energy: -1.150 local terms energy: -153.784796 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -298.401088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.401088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401088 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.546 local terms energy: -148.665606 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -191.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348041 (E_RNA) where: Base-Base interactions energy: -76.239 where: short stacking energy: -50.357 Base-Backbone interact. energy: -0.748 local terms energy: -114.361029 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -11.024 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -769.560242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.560242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.560242 (E_RNA) where: Base-Base interactions energy: -526.651 where: short stacking energy: -225.223 Base-Backbone interact. energy: -2.687 local terms energy: -240.222375 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -66.977 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -742.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.482205 (E_RNA) where: Base-Base interactions energy: -516.324 where: short stacking energy: -196.661 Base-Backbone interact. energy: -2.699 local terms energy: -223.459592 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -708.306859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.306859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.306859 (E_RNA) where: Base-Base interactions energy: -484.064 where: short stacking energy: -224.388 Base-Backbone interact. energy: -1.033 local terms energy: -223.209438 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -67.800 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.473851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473851 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -178.623 Base-Backbone interact. energy: 0.632 local terms energy: -207.471787 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -53.687 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -625.029271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.029271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029271 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -176.915 Base-Backbone interact. energy: 0.942 local terms energy: -189.880848 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -50.683 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: 343 Temperature: 1.150000 Total energy: -431.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.617204 (E_RNA) where: Base-Base interactions energy: -280.782 where: short stacking energy: -133.409 Base-Backbone interact. energy: 0.426 local terms energy: -151.260257 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -24.190 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -500.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.891741 (E_RNA) where: Base-Base interactions energy: -332.815 where: short stacking energy: -135.721 Base-Backbone interact. energy: -1.251 local terms energy: -166.826469 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -291.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.411704 (E_RNA) where: Base-Base interactions energy: -149.430 where: short stacking energy: -96.654 Base-Backbone interact. energy: -1.242 local terms energy: -140.739725 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -12.830 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -359.378224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.378224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.378224 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -96.962 Base-Backbone interact. energy: -2.381 local terms energy: -145.423805 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -228.633354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.633354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.633354 (E_RNA) where: Base-Base interactions energy: -95.598 where: short stacking energy: -59.214 Base-Backbone interact. energy: -1.709 local terms energy: -131.325964 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -742.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.692139 (E_RNA) where: Base-Base interactions energy: -516.621 where: short stacking energy: -202.883 Base-Backbone interact. energy: -0.798 local terms energy: -225.273528 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -737.406652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.406652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.406652 (E_RNA) where: Base-Base interactions energy: -504.913 where: short stacking energy: -211.768 Base-Backbone interact. energy: -0.370 local terms energy: -232.124055 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -64.206 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -691.252825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.252825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.252825 (E_RNA) where: Base-Base interactions energy: -473.821 where: short stacking energy: -213.849 Base-Backbone interact. energy: -0.415 local terms energy: -217.017672 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -68.310 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -646.429144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.429144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.429144 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -185.904 Base-Backbone interact. energy: -0.451 local terms energy: -215.475613 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -57.124 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: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -629.110032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110032 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.447 local terms energy: -220.803126 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -499.405454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.405454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405454 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -148.647 Base-Backbone interact. energy: 2.154 local terms energy: -183.915914 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -471.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128159 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -131.616 Base-Backbone interact. energy: 0.187 local terms energy: -162.752401 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -29.047 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -297.006896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.006896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.006896 (E_RNA) where: Base-Base interactions energy: -157.469 where: short stacking energy: -93.105 Base-Backbone interact. energy: -1.517 local terms energy: -138.021333 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -274.106961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.106961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.106961 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -110.748 Base-Backbone interact. energy: -1.257 local terms energy: -123.128573 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -11.165 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: 344 Temperature: 1.350000 Total energy: -318.361079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.361079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.361079 (E_RNA) where: Base-Base interactions energy: -190.263 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.466 local terms energy: -127.631506 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -12.822 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -741.691371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.691371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.691371 (E_RNA) where: Base-Base interactions energy: -511.688 where: short stacking energy: -203.677 Base-Backbone interact. energy: -0.118 local terms energy: -229.886033 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -724.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.110268 (E_RNA) where: Base-Base interactions energy: -496.340 where: short stacking energy: -217.434 Base-Backbone interact. energy: -0.630 local terms energy: -227.139932 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -679.338225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.338225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.338225 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -196.296 Base-Backbone interact. energy: -1.005 local terms energy: -227.502298 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -62.380 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -644.697522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.697522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.697522 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -192.424 Base-Backbone interact. energy: -0.175 local terms energy: -216.810341 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -57.364 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -589.038286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038286 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.476 local terms energy: -183.406909 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -43.155 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -531.640604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.640604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.640604 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.622 local terms energy: -181.752405 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.580 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -477.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.517282 (E_RNA) where: Base-Base interactions energy: -307.817 where: short stacking energy: -151.746 Base-Backbone interact. energy: 0.437 local terms energy: -170.137015 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -296.993373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993373 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -91.279 Base-Backbone interact. energy: 1.337 local terms energy: -127.967264 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -260.642916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.642916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.642916 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -80.498 Base-Backbone interact. energy: -1.311 local terms energy: -126.729610 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -7.464 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -282.905557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.905557 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.875 local terms energy: -127.544230 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -753.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.954008 (E_RNA) where: Base-Base interactions energy: -523.208 where: short stacking energy: -218.709 Base-Backbone interact. energy: -0.838 local terms energy: -229.908695 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -750.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.678322 (E_RNA) where: Base-Base interactions energy: -519.178 where: short stacking energy: -225.085 Base-Backbone interact. energy: -0.486 local terms energy: -231.014295 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -697.290898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.290898 (E_RNA) where: Base-Base interactions energy: -481.772 where: short stacking energy: -213.101 Base-Backbone interact. energy: 2.458 local terms energy: -217.977608 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -657.364641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.364641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.364641 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.300 local terms energy: -217.275947 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -62.973 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -588.371833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371833 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.589 local terms energy: -183.334739 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -510.384855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384855 (E_RNA) where: Base-Base interactions energy: -324.730 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.588 local terms energy: -185.066686 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -396.455549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.455549 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -109.884 Base-Backbone interact. energy: 0.784 local terms energy: -149.467917 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -279.576775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.576775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.576775 (E_RNA) where: Base-Base interactions energy: -126.180 where: short stacking energy: -76.326 Base-Backbone interact. energy: -2.633 local terms energy: -150.763508 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -13.054 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -288.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554401 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.351 local terms energy: -119.800104 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -269.406910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.406910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.406910 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -81.885 Base-Backbone interact. energy: -2.249 local terms energy: -119.369402 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -768.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.545618 (E_RNA) where: Base-Base interactions energy: -528.263 where: short stacking energy: -228.041 Base-Backbone interact. energy: -2.507 local terms energy: -237.775648 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -746.283064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.283064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.283064 (E_RNA) where: Base-Base interactions energy: -511.850 where: short stacking energy: -214.761 Base-Backbone interact. energy: 0.605 local terms energy: -235.038223 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -698.026459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.026459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.026459 (E_RNA) where: Base-Base interactions energy: -480.120 where: short stacking energy: -219.156 Base-Backbone interact. energy: -1.281 local terms energy: -216.625025 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -60.682 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -640.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.613669 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -183.075 Base-Backbone interact. energy: -0.766 local terms energy: -205.727451 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -58.989 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -611.559501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559501 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -178.259 Base-Backbone interact. energy: 0.042 local terms energy: -198.497426 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.531 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -519.520763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520763 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -153.374 Base-Backbone interact. energy: 0.586 local terms energy: -186.702298 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -414.227571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.227571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.227571 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.910 local terms energy: -162.253910 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -28.221 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -316.429580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.429580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.429580 (E_RNA) where: Base-Base interactions energy: -162.198 where: short stacking energy: -98.129 Base-Backbone interact. energy: -1.661 local terms energy: -152.570495 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -20.516 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -223.225212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225212 (E_RNA) where: Base-Base interactions energy: -91.813 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.612 local terms energy: -130.800871 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -255.684384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.684384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.684384 (E_RNA) where: Base-Base interactions energy: -125.050 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.606 local terms energy: -130.028179 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -768.272327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.272327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.272327 (E_RNA) where: Base-Base interactions energy: -525.958 where: short stacking energy: -210.152 Base-Backbone interact. energy: -0.334 local terms energy: -241.980948 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -58.527 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -720.350931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.350931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.350931 (E_RNA) where: Base-Base interactions energy: -502.840 where: short stacking energy: -202.515 Base-Backbone interact. energy: -0.953 local terms energy: -216.557920 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -57.291 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -670.028535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.028535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.028535 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -196.083 Base-Backbone interact. energy: -2.793 local terms energy: -218.167899 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -59.135 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -663.907870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.907870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.907870 (E_RNA) where: Base-Base interactions energy: -456.254 where: short stacking energy: -199.084 Base-Backbone interact. energy: 1.809 local terms energy: -209.463356 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -54.380 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -600.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200714 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -193.086 Base-Backbone interact. energy: -0.221 local terms energy: -200.375544 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -540.383678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383678 (E_RNA) where: Base-Base interactions energy: -352.749 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.108 local terms energy: -187.527149 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -39.053 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -421.162745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.162745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.162745 (E_RNA) where: Base-Base interactions energy: -268.360 where: short stacking energy: -107.905 Base-Backbone interact. energy: 0.540 local terms energy: -153.342488 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -16.640 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -308.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.562043 (E_RNA) where: Base-Base interactions energy: -167.131 where: short stacking energy: -98.613 Base-Backbone interact. energy: 1.534 local terms energy: -142.965231 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -15.263 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -265.493335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.493335 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.603 local terms energy: -147.397660 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -4.817 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -246.304287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304287 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -64.476 Base-Backbone interact. energy: -1.554 local terms energy: -134.211355 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -767.172306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.172306 (E_RNA) where: Base-Base interactions energy: -545.557 where: short stacking energy: -217.537 Base-Backbone interact. energy: -1.676 local terms energy: -219.939346 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -725.190770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.190770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.190770 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -214.304 Base-Backbone interact. energy: 0.165 local terms energy: -227.851235 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -665.168824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.168824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.168824 (E_RNA) where: Base-Base interactions energy: -455.540 where: short stacking energy: -198.181 Base-Backbone interact. energy: -0.784 local terms energy: -208.845136 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -635.347111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.347111 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -197.837 Base-Backbone interact. energy: -0.090 local terms energy: -210.748111 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -65.145 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -671.957599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.957599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.957599 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.306 local terms energy: -220.185702 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -64.066 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -525.551043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551043 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -146.433 Base-Backbone interact. energy: -1.668 local terms energy: -171.988763 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -29.586 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: 349 Temperature: 1.200000 Total energy: -456.769393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.769393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.769393 (E_RNA) where: Base-Base interactions energy: -293.651 where: short stacking energy: -130.160 Base-Backbone interact. energy: 1.510 local terms energy: -164.628684 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -26.261 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -282.549713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.549713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.549713 (E_RNA) where: Base-Base interactions energy: -128.934 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.402 local terms energy: -153.213625 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -300.222923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.222923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.222923 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -81.362 Base-Backbone interact. energy: -1.727 local terms energy: -131.553112 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -249.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.013769 (E_RNA) where: Base-Base interactions energy: -129.386 where: short stacking energy: -59.088 Base-Backbone interact. energy: -1.877 local terms energy: -117.750750 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: 2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -769.996050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.996050 (E_RNA) where: Base-Base interactions energy: -533.137 where: short stacking energy: -210.737 Base-Backbone interact. energy: -1.559 local terms energy: -235.299745 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -763.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.255299 (E_RNA) where: Base-Base interactions energy: -538.263 where: short stacking energy: -226.625 Base-Backbone interact. energy: 0.858 local terms energy: -225.850918 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -69.246 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -658.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.874809 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -192.687 Base-Backbone interact. energy: -0.345 local terms energy: -224.514745 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -654.054801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.054801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.054801 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -205.022 Base-Backbone interact. energy: 1.113 local terms energy: -207.085859 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -29.532 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -661.402832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.402832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.402832 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -193.258 Base-Backbone interact. energy: -1.480 local terms energy: -212.285430 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -54.424 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -506.253072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253072 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -154.171 Base-Backbone interact. energy: 3.166 local terms energy: -172.532814 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.720 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -464.909054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.909054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909054 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.465 local terms energy: -166.074109 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -35.286 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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -283.290465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.290465 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -82.305 Base-Backbone interact. energy: 0.800 local terms energy: -140.647703 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -308.819714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.819714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.819714 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -97.080 Base-Backbone interact. energy: -1.154 local terms energy: -142.747120 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -269.475718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.475718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.475718 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.484 local terms energy: -125.320184 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -768.461650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.461650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.461650 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -222.786 Base-Backbone interact. energy: -0.195 local terms energy: -237.505803 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -65.651 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -741.236984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.236984 (E_RNA) where: Base-Base interactions energy: -511.304 where: short stacking energy: -222.362 Base-Backbone interact. energy: -0.887 local terms energy: -229.045922 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -663.179008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.179008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.179008 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -196.170 Base-Backbone interact. energy: -0.017 local terms energy: -216.425878 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -670.850140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850140 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.345 local terms energy: -206.229742 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -644.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.167902 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -192.527 Base-Backbone interact. energy: 0.146 local terms energy: -202.807542 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -510.854281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854281 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.560 local terms energy: -177.458968 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -29.635 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -435.840351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.840351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.840351 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.476 local terms energy: -173.493399 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -26.669 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -327.003684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.003684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.003684 (E_RNA) where: Base-Base interactions energy: -185.377 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.657 local terms energy: -140.969683 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -287.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.633381 (E_RNA) where: Base-Base interactions energy: -154.086 where: short stacking energy: -86.335 Base-Backbone interact. energy: -1.745 local terms energy: -131.802357 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -265.265301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265301 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -62.066 Base-Backbone interact. energy: -1.369 local terms energy: -142.362476 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -754.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.689303 (E_RNA) where: Base-Base interactions energy: -508.423 where: short stacking energy: -223.302 Base-Backbone interact. energy: -3.290 local terms energy: -242.976463 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -70.290 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: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -745.238087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.238087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.238087 (E_RNA) where: Base-Base interactions energy: -520.185 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.682 local terms energy: -224.371091 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.630 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -664.595123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.595123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.595123 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -187.818 Base-Backbone interact. energy: -0.995 local terms energy: -210.902526 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -619.377300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.377300 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.382 local terms energy: -193.135876 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -628.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.332120 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.834 local terms energy: -199.632922 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -47.249 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -504.876563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876563 (E_RNA) where: Base-Base interactions energy: -326.978 where: short stacking energy: -149.094 Base-Backbone interact. energy: -1.037 local terms energy: -176.861428 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -36.939 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -483.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.344918 (E_RNA) where: Base-Base interactions energy: -328.066 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.026 local terms energy: -155.252276 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -330.192728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.192728 (E_RNA) where: Base-Base interactions energy: -183.712 where: short stacking energy: -110.530 Base-Backbone interact. energy: 0.325 local terms energy: -146.805990 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -12.442 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -263.763456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763456 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -80.331 Base-Backbone interact. energy: -1.136 local terms energy: -129.377343 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -220.974004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974004 (E_RNA) where: Base-Base interactions energy: -98.524 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.638 local terms energy: -121.812057 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.810197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.810197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.810197 (E_RNA) where: Base-Base interactions energy: -504.396 where: short stacking energy: -218.671 Base-Backbone interact. energy: -0.849 local terms energy: -234.565250 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -733.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.245313 (E_RNA) where: Base-Base interactions energy: -506.525 where: short stacking energy: -204.504 Base-Backbone interact. energy: -0.502 local terms energy: -226.219166 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -662.123318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.123318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.123318 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -184.387 Base-Backbone interact. energy: -1.162 local terms energy: -221.654113 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -30.267 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -624.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.784370 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -163.891 Base-Backbone interact. energy: 2.348 local terms energy: -189.446782 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -45.357 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -614.900706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.900706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900706 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.098 local terms energy: -214.850358 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -56.320 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -533.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127081 (E_RNA) where: Base-Base interactions energy: -364.618 where: short stacking energy: -168.052 Base-Backbone interact. energy: 4.764 local terms energy: -173.273140 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -479.426046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.426046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.426046 (E_RNA) where: Base-Base interactions energy: -318.468 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.947 local terms energy: -160.010134 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -335.036746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036746 (E_RNA) where: Base-Base interactions energy: -183.248 where: short stacking energy: -103.435 Base-Backbone interact. energy: -0.973 local terms energy: -150.815428 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -261.475450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.475450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.475450 (E_RNA) where: Base-Base interactions energy: -145.368 where: short stacking energy: -85.311 Base-Backbone interact. energy: -2.037 local terms energy: -114.070797 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -0.697 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -217.234579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.234579 (E_RNA) where: Base-Base interactions energy: -88.081 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.041 local terms energy: -129.112675 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -1.396 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -740.249709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.249709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.249709 (E_RNA) where: Base-Base interactions energy: -509.303 where: short stacking energy: -224.700 Base-Backbone interact. energy: -4.970 local terms energy: -225.976292 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -755.766461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.766461 (E_RNA) where: Base-Base interactions energy: -527.062 where: short stacking energy: -206.867 Base-Backbone interact. energy: -0.701 local terms energy: -228.003098 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -687.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486044 (E_RNA) where: Base-Base interactions energy: -468.694 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.308 local terms energy: -217.484004 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -28.358 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -629.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.786688 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -171.528 Base-Backbone interact. energy: -3.035 local terms energy: -200.955267 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.086171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086171 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.736 local terms energy: -187.885586 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -532.521808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.521808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.521808 (E_RNA) where: Base-Base interactions energy: -337.486 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.808 local terms energy: -194.228040 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -38.135 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -494.850889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.850889 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -140.671 Base-Backbone interact. energy: -1.564 local terms energy: -166.801423 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -314.208014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.208014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.208014 (E_RNA) where: Base-Base interactions energy: -160.503 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.897 local terms energy: -152.807985 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -13.286 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -279.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.952819 (E_RNA) where: Base-Base interactions energy: -147.182 where: short stacking energy: -72.842 Base-Backbone interact. energy: 1.154 local terms energy: -133.925020 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -1.506 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -177.745112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.745112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.745112 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.618 local terms energy: -114.870164 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 10.221 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -756.994726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.994726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.994726 (E_RNA) where: Base-Base interactions energy: -522.972 where: short stacking energy: -216.138 Base-Backbone interact. energy: -1.220 local terms energy: -232.802813 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -37.621 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: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -734.391948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.391948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.391948 (E_RNA) where: Base-Base interactions energy: -496.065 where: short stacking energy: -200.868 Base-Backbone interact. energy: -2.275 local terms energy: -236.052321 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -60.548 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -694.961711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.961711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.961711 (E_RNA) where: Base-Base interactions energy: -476.311 where: short stacking energy: -209.933 Base-Backbone interact. energy: -1.254 local terms energy: -217.395879 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -629.438667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.438667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.438667 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -173.881 Base-Backbone interact. energy: -1.141 local terms energy: -192.049926 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -44.172 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -617.814802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.814802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.814802 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.345 local terms energy: -211.421780 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -562.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757554 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -154.111 Base-Backbone interact. energy: 0.158 local terms energy: -179.392895 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -475.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418501 (E_RNA) where: Base-Base interactions energy: -305.284 where: short stacking energy: -136.710 Base-Backbone interact. energy: -1.026 local terms energy: -169.108655 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -26.227 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -318.832393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.832393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.832393 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -76.743 Base-Backbone interact. energy: -1.710 local terms energy: -155.119530 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -268.198952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198952 (E_RNA) where: Base-Base interactions energy: -133.840 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.213 local terms energy: -134.146026 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -187.344398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344398 (E_RNA) where: Base-Base interactions energy: -60.623 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.194 local terms energy: -126.528217 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: 7.031 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -756.018405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.018405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.018405 (E_RNA) where: Base-Base interactions energy: -523.631 where: short stacking energy: -231.588 Base-Backbone interact. energy: 1.537 local terms energy: -233.924673 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -742.285097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.285097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.285097 (E_RNA) where: Base-Base interactions energy: -519.979 where: short stacking energy: -208.013 Base-Backbone interact. energy: -3.306 local terms energy: -218.999344 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -57.992 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: 356 Temperature: 1.000000 Total energy: -701.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.309539 (E_RNA) where: Base-Base interactions energy: -476.120 where: short stacking energy: -205.526 Base-Backbone interact. energy: 0.697 local terms energy: -225.886531 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -617.023287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.023287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.023287 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -154.917 Base-Backbone interact. energy: -1.615 local terms energy: -200.864105 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -517.266497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.266497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.266497 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -157.352 Base-Backbone interact. energy: 0.632 local terms energy: -173.169824 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -579.980036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980036 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -150.774 Base-Backbone interact. energy: -1.824 local terms energy: -183.510262 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -459.829820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.829820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.829820 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.781 local terms energy: -173.369150 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -31.955 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -307.644114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.644114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.644114 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.609 local terms energy: -147.881917 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -17.006 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -220.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.766721 (E_RNA) where: Base-Base interactions energy: -68.444 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.491 local terms energy: -151.830794 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -280.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.855870 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -85.895 Base-Backbone interact. energy: -1.093 local terms energy: -113.359048 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -763.581241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.581241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581241 (E_RNA) where: Base-Base interactions energy: -521.350 where: short stacking energy: -233.059 Base-Backbone interact. energy: 0.369 local terms energy: -242.599647 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -731.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.401436 (E_RNA) where: Base-Base interactions energy: -508.004 where: short stacking energy: -201.255 Base-Backbone interact. energy: -0.999 local terms energy: -222.399094 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -686.931887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.931887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.931887 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -198.751 Base-Backbone interact. energy: -0.764 local terms energy: -205.919682 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -619.733103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.733103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.733103 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -174.820 Base-Backbone interact. energy: -2.275 local terms energy: -200.742861 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -540.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923076 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -168.660 Base-Backbone interact. energy: -1.343 local terms energy: -180.257552 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -601.151678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151678 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -162.079 Base-Backbone interact. energy: -1.318 local terms energy: -200.927085 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -450.515263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.515263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.515263 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.414 local terms energy: -170.516034 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -23.664 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -308.427568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.427568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427568 (E_RNA) where: Base-Base interactions energy: -155.871 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.366 local terms energy: -152.190655 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -230.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.261907 (E_RNA) where: Base-Base interactions energy: -88.008 where: short stacking energy: -71.564 Base-Backbone interact. energy: 0.085 local terms energy: -142.339142 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -274.488995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.488995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.488995 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -65.229 Base-Backbone interact. energy: 2.319 local terms energy: -119.377124 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -757.276209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.276209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.276209 (E_RNA) where: Base-Base interactions energy: -534.297 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.369 local terms energy: -222.610602 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -739.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.828650 (E_RNA) where: Base-Base interactions energy: -515.822 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.989 local terms energy: -223.016787 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -696.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.691264 (E_RNA) where: Base-Base interactions energy: -481.605 where: short stacking energy: -203.939 Base-Backbone interact. energy: -0.166 local terms energy: -214.920840 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -610.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885074 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -168.809 Base-Backbone interact. energy: -1.666 local terms energy: -199.968415 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -603.088386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088386 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.211 local terms energy: -204.667816 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -521.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220035 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.661 local terms energy: -175.352837 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -485.204966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204966 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.815 local terms energy: -166.345770 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -301.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.491675 (E_RNA) where: Base-Base interactions energy: -155.583 where: short stacking energy: -95.726 Base-Backbone interact. energy: -0.797 local terms energy: -145.111608 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -261.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.871637 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -77.949 Base-Backbone interact. energy: 0.884 local terms energy: -127.835765 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -230.209527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.209527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.209527 (E_RNA) where: Base-Base interactions energy: -106.509 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.805 local terms energy: -122.896110 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -758.818236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.818236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.818236 (E_RNA) where: Base-Base interactions energy: -518.062 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.459 local terms energy: -240.297464 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -27.524 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: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -741.540083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.540083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.540083 (E_RNA) where: Base-Base interactions energy: -507.549 where: short stacking energy: -221.065 Base-Backbone interact. energy: -0.643 local terms energy: -233.348468 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -683.729712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.729712 (E_RNA) where: Base-Base interactions energy: -462.411 where: short stacking energy: -204.021 Base-Backbone interact. energy: -0.780 local terms energy: -220.538913 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -629.499915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.499915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.499915 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.488 local terms energy: -202.089486 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -584.643364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.643364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643364 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -155.184 Base-Backbone interact. energy: 0.251 local terms energy: -199.446452 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -515.294052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294052 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -146.582 Base-Backbone interact. energy: 0.048 local terms energy: -167.977151 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -470.643397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.643397 (E_RNA) where: Base-Base interactions energy: -294.554 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.314 local terms energy: -175.775124 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -280.312494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.312494 (E_RNA) where: Base-Base interactions energy: -153.170 where: short stacking energy: -81.321 Base-Backbone interact. energy: -1.295 local terms energy: -125.847806 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -10.500 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -296.124126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.124126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.124126 (E_RNA) where: Base-Base interactions energy: -151.776 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.281 local terms energy: -144.066996 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -11.109 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -230.734043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.734043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.734043 (E_RNA) where: Base-Base interactions energy: -113.301 where: short stacking energy: -46.893 Base-Backbone interact. energy: -1.811 local terms energy: -115.621565 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: 14.598 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: 360 Temperature: 0.900000 Total energy: -759.208322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.208322 (E_RNA) where: Base-Base interactions energy: -529.435 where: short stacking energy: -232.252 Base-Backbone interact. energy: 1.833 local terms energy: -231.606497 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -752.014739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.014739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.014739 (E_RNA) where: Base-Base interactions energy: -529.329 where: short stacking energy: -204.648 Base-Backbone interact. energy: -0.541 local terms energy: -222.144062 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -671.638496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.638496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.638496 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -212.913 Base-Backbone interact. energy: -0.016 local terms energy: -218.021070 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -30.621 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -654.277196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.277196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.277196 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -185.909 Base-Backbone interact. energy: 0.916 local terms energy: -208.949417 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -564.606691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606691 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -156.547 Base-Backbone interact. energy: -1.079 local terms energy: -201.998084 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.694 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -553.684900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684900 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -155.871 Base-Backbone interact. energy: 0.637 local terms energy: -195.222115 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -470.727949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.727949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727949 (E_RNA) where: Base-Base interactions energy: -304.716 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.156 local terms energy: -165.855323 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -28.328 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -307.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.455152 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.216 local terms energy: -157.314555 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -290.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439774 (E_RNA) where: Base-Base interactions energy: -140.746 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.741 local terms energy: -148.952347 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -195.660541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660541 (E_RNA) where: Base-Base interactions energy: -90.305 where: short stacking energy: -53.538 Base-Backbone interact. energy: -1.070 local terms energy: -104.285576 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: 7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -761.558677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.558677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.558677 (E_RNA) where: Base-Base interactions energy: -518.531 where: short stacking energy: -222.245 Base-Backbone interact. energy: -0.373 local terms energy: -242.655071 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -68.165 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -733.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.390876 (E_RNA) where: Base-Base interactions energy: -497.174 where: short stacking energy: -194.296 Base-Backbone interact. energy: -2.132 local terms energy: -234.084592 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -60.238 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -683.772360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.772360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.772360 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -200.140 Base-Backbone interact. energy: -0.937 local terms energy: -212.522759 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -653.617186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.617186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617186 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.101 local terms energy: -213.072512 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -585.617873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617873 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.614 local terms energy: -197.368615 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -40.347 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -528.760959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.760959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760959 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -147.207 Base-Backbone interact. energy: 0.968 local terms energy: -156.361727 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -481.456174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.456174 (E_RNA) where: Base-Base interactions energy: -310.944 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.903 local terms energy: -169.608977 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -297.508821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.508821 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.861 local terms energy: -151.824082 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -321.697286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.697286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.697286 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.632 local terms energy: -129.658541 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -191.662784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.662784 (E_RNA) where: Base-Base interactions energy: -89.597 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.287 local terms energy: -101.778640 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: 0.421 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -749.003135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.003135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.003135 (E_RNA) where: Base-Base interactions energy: -526.841 where: short stacking energy: -229.750 Base-Backbone interact. energy: -1.085 local terms energy: -221.076823 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -742.386345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.386345 (E_RNA) where: Base-Base interactions energy: -519.046 where: short stacking energy: -208.354 Base-Backbone interact. energy: -0.263 local terms energy: -223.077161 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -690.658593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.658593 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -200.254 Base-Backbone interact. energy: -0.468 local terms energy: -222.988918 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -29.118 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -659.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.273984 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -197.719 Base-Backbone interact. energy: -0.742 local terms energy: -210.240031 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -619.805799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.805799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.805799 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -185.699 Base-Backbone interact. energy: -1.548 local terms energy: -203.773017 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -561.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944505 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -156.225 Base-Backbone interact. energy: 4.901 local terms energy: -184.184564 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -37.570 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -474.261732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261732 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.232 local terms energy: -173.620850 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -305.182115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.182115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182115 (E_RNA) where: Base-Base interactions energy: -155.148 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.646 local terms energy: -149.388222 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -336.887225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.887225 (E_RNA) where: Base-Base interactions energy: -188.586 where: short stacking energy: -90.593 Base-Backbone interact. energy: -1.300 local terms energy: -147.001216 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -12.986 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -195.157725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.157725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.157725 (E_RNA) where: Base-Base interactions energy: -70.060 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.496 local terms energy: -124.601881 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: 2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -756.970137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.970137 (E_RNA) where: Base-Base interactions energy: -526.619 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.365 local terms energy: -229.986405 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -65.717 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -748.369483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.369483 (E_RNA) where: Base-Base interactions energy: -517.450 where: short stacking energy: -209.978 Base-Backbone interact. energy: -1.039 local terms energy: -229.880272 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -681.829940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.829940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.829940 (E_RNA) where: Base-Base interactions energy: -454.759 where: short stacking energy: -193.702 Base-Backbone interact. energy: 0.473 local terms energy: -227.543703 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -39.486 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -647.165156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.165156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.165156 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.410 local terms energy: -206.345722 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -574.457059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457059 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -169.306 Base-Backbone interact. energy: 0.433 local terms energy: -200.729197 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -514.248015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.248015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248015 (E_RNA) where: Base-Base interactions energy: -339.257 where: short stacking energy: -150.250 Base-Backbone interact. energy: 1.388 local terms energy: -176.378765 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -41.877 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -499.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.034325 (E_RNA) where: Base-Base interactions energy: -332.397 where: short stacking energy: -145.264 Base-Backbone interact. energy: 0.017 local terms energy: -166.654362 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -33.386 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -374.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207999 (E_RNA) where: Base-Base interactions energy: -234.873 where: short stacking energy: -113.725 Base-Backbone interact. energy: 0.941 local terms energy: -140.276214 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -299.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.419524 (E_RNA) where: Base-Base interactions energy: -165.904 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.748 local terms energy: -132.767190 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -187.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840658 (E_RNA) where: Base-Base interactions energy: -76.017 where: short stacking energy: -52.244 Base-Backbone interact. energy: -0.419 local terms energy: -111.405349 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: 9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -746.768442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.768442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.768442 (E_RNA) where: Base-Base interactions energy: -507.975 where: short stacking energy: -222.330 Base-Backbone interact. energy: 2.632 local terms energy: -241.425324 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -67.579 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -750.855553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.855553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.855553 (E_RNA) where: Base-Base interactions energy: -529.153 where: short stacking energy: -209.592 Base-Backbone interact. energy: -0.579 local terms energy: -221.123358 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -63.869 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -689.218551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.218551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.218551 (E_RNA) where: Base-Base interactions energy: -477.071 where: short stacking energy: -205.782 Base-Backbone interact. energy: -2.457 local terms energy: -209.689670 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -63.653 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -667.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.603958 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -211.970 Base-Backbone interact. energy: -1.933 local terms energy: -214.092659 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -559.447153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447153 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -161.135 Base-Backbone interact. energy: -1.728 local terms energy: -174.900046 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.273 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -543.251826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251826 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -162.640 Base-Backbone interact. energy: -2.182 local terms energy: -183.256622 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -499.022698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.022698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.022698 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.713 local terms energy: -177.791650 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -419.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.113056 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -114.842 Base-Backbone interact. energy: -2.359 local terms energy: -136.879173 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -276.210354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.210354 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -84.856 Base-Backbone interact. energy: 3.914 local terms energy: -134.744267 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: 1.764 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -179.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.171185 (E_RNA) where: Base-Base interactions energy: -50.933 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.298 local terms energy: -127.940715 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: 11.513 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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -761.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.245017 (E_RNA) where: Base-Base interactions energy: -521.338 where: short stacking energy: -238.310 Base-Backbone interact. energy: -1.399 local terms energy: -238.508225 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -744.333272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.333272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.333272 (E_RNA) where: Base-Base interactions energy: -514.578 where: short stacking energy: -200.551 Base-Backbone interact. energy: -0.775 local terms energy: -228.980033 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -704.417339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.417339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.417339 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -210.161 Base-Backbone interact. energy: -0.143 local terms energy: -214.212635 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -639.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.380142 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -181.346 Base-Backbone interact. energy: -1.325 local terms energy: -211.042441 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -559.244250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244250 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -156.683 Base-Backbone interact. energy: 2.114 local terms energy: -192.814483 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -556.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870688 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -166.909 Base-Backbone interact. energy: 1.595 local terms energy: -185.466759 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -476.892513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892513 (E_RNA) where: Base-Base interactions energy: -316.720 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.457 local terms energy: -159.716037 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -16.599 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -492.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.252290 (E_RNA) where: Base-Base interactions energy: -314.620 where: short stacking energy: -129.078 Base-Backbone interact. energy: -2.272 local terms energy: -175.360039 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -285.686359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.686359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.686359 (E_RNA) where: Base-Base interactions energy: -165.799 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.952 local terms energy: -118.935423 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -205.110540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.110540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.110540 (E_RNA) where: Base-Base interactions energy: -79.928 where: short stacking energy: -34.843 Base-Backbone interact. energy: 1.499 local terms energy: -126.681807 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -763.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.948051 (E_RNA) where: Base-Base interactions energy: -523.138 where: short stacking energy: -228.236 Base-Backbone interact. energy: -0.444 local terms energy: -240.365810 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -759.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.143127 (E_RNA) where: Base-Base interactions energy: -532.044 where: short stacking energy: -224.823 Base-Backbone interact. energy: -0.535 local terms energy: -226.563911 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -690.434711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.434711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.434711 (E_RNA) where: Base-Base interactions energy: -480.222 where: short stacking energy: -215.248 Base-Backbone interact. energy: 1.377 local terms energy: -211.589311 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -642.999222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.999222 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -184.696 Base-Backbone interact. energy: -0.115 local terms energy: -199.741843 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -644.157663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.157663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.157663 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -195.141 Base-Backbone interact. energy: -1.278 local terms energy: -204.690983 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -545.125210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125210 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -171.401 Base-Backbone interact. energy: 0.061 local terms energy: -191.397466 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -473.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.449138 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.890 local terms energy: -158.482056 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -25.515 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -495.040848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040848 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.389 local terms energy: -168.984765 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -27.267 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -265.840721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.840721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.840721 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.681 local terms energy: -109.493225 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -189.307764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307764 (E_RNA) where: Base-Base interactions energy: -57.895 where: short stacking energy: -59.172 Base-Backbone interact. energy: 1.701 local terms energy: -133.113921 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -2.513 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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -764.125677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.125677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.125677 (E_RNA) where: Base-Base interactions energy: -526.694 where: short stacking energy: -219.279 Base-Backbone interact. energy: -0.922 local terms energy: -236.509355 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -736.618781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.618781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.618781 (E_RNA) where: Base-Base interactions energy: -508.425 where: short stacking energy: -223.248 Base-Backbone interact. energy: -1.221 local terms energy: -226.972966 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -66.364 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -702.975217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.975217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.975217 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.381 local terms energy: -220.008906 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -61.623 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -644.750326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.750326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.750326 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.233 local terms energy: -206.805639 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -55.433 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -608.146093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146093 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -179.845 Base-Backbone interact. energy: -0.197 local terms energy: -198.451909 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -492.641864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.641864 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -133.565 Base-Backbone interact. energy: -1.275 local terms energy: -174.523930 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -504.286105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.286105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.286105 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.214 local terms energy: -186.604174 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -43.997 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -487.747925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747925 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -135.506 Base-Backbone interact. energy: -1.680 local terms energy: -171.683382 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -298.228618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.228618 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.178 local terms energy: -142.219402 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -181.884497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.884497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884497 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.589 local terms energy: -111.588488 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: 3.738 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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -768.330228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.330228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.330228 (E_RNA) where: Base-Base interactions energy: -527.972 where: short stacking energy: -214.581 Base-Backbone interact. energy: -0.148 local terms energy: -240.210351 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -64.734 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -742.711454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.711454 (E_RNA) where: Base-Base interactions energy: -511.634 where: short stacking energy: -224.251 Base-Backbone interact. energy: -2.459 local terms energy: -228.618219 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.210 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -701.180018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.180018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.180018 (E_RNA) where: Base-Base interactions energy: -472.615 where: short stacking energy: -210.993 Base-Backbone interact. energy: -1.640 local terms energy: -226.924779 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -618.860768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.860768 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.650 local terms energy: -197.191951 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -622.835007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.835007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.835007 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -186.141 Base-Backbone interact. energy: -0.551 local terms energy: -191.273722 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -45.623 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -547.198893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198893 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -167.454 Base-Backbone interact. energy: -1.141 local terms energy: -180.932830 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -26.855 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -490.382281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.382281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382281 (E_RNA) where: Base-Base interactions energy: -322.598 where: short stacking energy: -121.197 Base-Backbone interact. energy: -2.267 local terms energy: -165.517358 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -22.291 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -458.388975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.388975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.388975 (E_RNA) where: Base-Base interactions energy: -273.456 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.835 local terms energy: -184.097505 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -258.904309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.904309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904309 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -92.695 Base-Backbone interact. energy: 0.717 local terms energy: -126.563495 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -9.452 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -190.555476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555476 (E_RNA) where: Base-Base interactions energy: -81.081 where: short stacking energy: -56.884 Base-Backbone interact. energy: -1.679 local terms energy: -107.795964 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -762.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.237042 (E_RNA) where: Base-Base interactions energy: -528.089 where: short stacking energy: -211.788 Base-Backbone interact. energy: -1.981 local terms energy: -232.166358 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -65.376 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -753.615633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.615633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.615633 (E_RNA) where: Base-Base interactions energy: -514.098 where: short stacking energy: -219.129 Base-Backbone interact. energy: -0.223 local terms energy: -239.294160 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.147 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -694.300332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.300332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.300332 (E_RNA) where: Base-Base interactions energy: -464.894 where: short stacking energy: -217.536 Base-Backbone interact. energy: -0.363 local terms energy: -229.043198 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -643.488090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.488090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.488090 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -189.131 Base-Backbone interact. energy: -2.546 local terms energy: -219.564528 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -616.069890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.069890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.069890 (E_RNA) where: Base-Base interactions energy: -410.433 where: short stacking energy: -180.775 Base-Backbone interact. energy: 0.288 local terms energy: -205.925234 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -53.626 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -531.344121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344121 (E_RNA) where: Base-Base interactions energy: -343.165 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.046 local terms energy: -188.132850 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -501.320523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320523 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.213 local terms energy: -177.735659 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -40.186 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -447.608535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.608535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.608535 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -141.393 Base-Backbone interact. energy: 1.147 local terms energy: -157.956517 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -28.626 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -278.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.715021 (E_RNA) where: Base-Base interactions energy: -135.308 where: short stacking energy: -78.881 Base-Backbone interact. energy: -1.483 local terms energy: -141.924582 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -10.987 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -182.765212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.765212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.765212 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -48.331 Base-Backbone interact. energy: 0.554 local terms energy: -120.892793 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -3.683 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -761.246749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246749 (E_RNA) where: Base-Base interactions energy: -532.604 where: short stacking energy: -233.824 Base-Backbone interact. energy: -0.980 local terms energy: -227.663337 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -32.824 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -756.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.091771 (E_RNA) where: Base-Base interactions energy: -536.176 where: short stacking energy: -221.564 Base-Backbone interact. energy: -1.501 local terms energy: -218.414713 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -26.575 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -693.248949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.248949 (E_RNA) where: Base-Base interactions energy: -470.485 where: short stacking energy: -208.533 Base-Backbone interact. energy: -0.266 local terms energy: -222.497314 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -64.775 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -645.286898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.286898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286898 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -194.373 Base-Backbone interact. energy: -0.145 local terms energy: -206.599312 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -542.059610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059610 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.694 local terms energy: -181.086444 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -41.125 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -601.845048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845048 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -171.678 Base-Backbone interact. energy: -1.254 local terms energy: -190.944125 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -476.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373406 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -150.293 Base-Backbone interact. energy: -1.236 local terms energy: -168.486316 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -480.374717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.374717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374717 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.230 local terms energy: -166.304897 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -279.881036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881036 (E_RNA) where: Base-Base interactions energy: -144.177 where: short stacking energy: -88.488 Base-Backbone interact. energy: -1.080 local terms energy: -134.623864 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -188.977064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.977064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.977064 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -41.943 Base-Backbone interact. energy: -1.018 local terms energy: -133.421501 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -779.052755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.052755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.052755 (E_RNA) where: Base-Base interactions energy: -537.717 where: short stacking energy: -241.703 Base-Backbone interact. energy: 0.238 local terms energy: -241.573875 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -73.051 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -742.314883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.314883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.314883 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -216.059 Base-Backbone interact. energy: -0.458 local terms energy: -224.739596 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -26.380 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -675.506028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.506028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.506028 (E_RNA) where: Base-Base interactions energy: -459.986 where: short stacking energy: -208.145 Base-Backbone interact. energy: -0.369 local terms energy: -215.151506 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.181 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -656.075648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.075648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.075648 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -202.062 Base-Backbone interact. energy: 0.514 local terms energy: -213.353657 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -60.658 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -533.521204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521204 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -142.556 Base-Backbone interact. energy: 0.226 local terms energy: -165.875717 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -575.575981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575981 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.488 local terms energy: -191.104839 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -474.414409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.414409 (E_RNA) where: Base-Base interactions energy: -298.585 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.299 local terms energy: -175.529545 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -30.682 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -467.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352092 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -143.815 Base-Backbone interact. energy: 2.187 local terms energy: -147.103462 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -30.671 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -288.838900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.838900 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.463 local terms energy: -139.332314 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -6.137 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -200.771387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.771387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.771387 (E_RNA) where: Base-Base interactions energy: -83.404 where: short stacking energy: -52.065 Base-Backbone interact. energy: 1.876 local terms energy: -119.243717 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -768.961708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.961708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.961708 (E_RNA) where: Base-Base interactions energy: -547.385 where: short stacking energy: -217.444 Base-Backbone interact. energy: -1.465 local terms energy: -220.111610 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -752.893175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.893175 (E_RNA) where: Base-Base interactions energy: -516.565 where: short stacking energy: -229.395 Base-Backbone interact. energy: 0.238 local terms energy: -236.565980 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -68.814 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -655.372592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.372592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.372592 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -193.571 Base-Backbone interact. energy: 1.664 local terms energy: -210.603650 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -641.014303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.014303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014303 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -198.124 Base-Backbone interact. energy: -0.555 local terms energy: -201.312700 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -568.908835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908835 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -173.811 Base-Backbone interact. energy: 2.353 local terms energy: -199.818998 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -519.139534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.139534 (E_RNA) where: Base-Base interactions energy: -339.936 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.493 local terms energy: -178.710545 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -31.798 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -476.665722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665722 (E_RNA) where: Base-Base interactions energy: -315.166 where: short stacking energy: -140.849 Base-Backbone interact. energy: 1.927 local terms energy: -163.425889 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -451.227132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.227132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227132 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.402 local terms energy: -155.394244 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -23.190 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -295.032252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.032252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032252 (E_RNA) where: Base-Base interactions energy: -146.622 where: short stacking energy: -83.691 Base-Backbone interact. energy: 0.804 local terms energy: -149.214573 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -179.837217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.837217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.837217 (E_RNA) where: Base-Base interactions energy: -56.032 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.762 local terms energy: -123.043349 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -758.197260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.197260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.197260 (E_RNA) where: Base-Base interactions energy: -537.508 where: short stacking energy: -204.507 Base-Backbone interact. energy: -2.589 local terms energy: -218.099889 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -60.182 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: 373 Temperature: 0.950000 Total energy: -759.688494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.688494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.688494 (E_RNA) where: Base-Base interactions energy: -526.365 where: short stacking energy: -238.626 Base-Backbone interact. energy: -1.404 local terms energy: -231.919351 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -684.807683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.807683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.807683 (E_RNA) where: Base-Base interactions energy: -461.134 where: short stacking energy: -204.882 Base-Backbone interact. energy: -1.131 local terms energy: -222.543274 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -631.355126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.355126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.355126 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -178.730 Base-Backbone interact. energy: 0.244 local terms energy: -210.245903 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -51.660 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.811573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811573 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.479 local terms energy: -201.575073 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -542.890317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890317 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -149.139 Base-Backbone interact. energy: 2.058 local terms energy: -167.863167 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -38.964 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: 373 Temperature: 1.200000 Total energy: -481.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.407168 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -144.344 Base-Backbone interact. energy: 0.116 local terms energy: -181.048324 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -32.208 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: 373 Temperature: 1.250000 Total energy: -471.894433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.894433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.894433 (E_RNA) where: Base-Base interactions energy: -311.844 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.318 local terms energy: -159.732874 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -36.054 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -312.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.249183 (E_RNA) where: Base-Base interactions energy: -189.443 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.514 local terms energy: -122.293057 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -9.927 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -197.111023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.111023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.111023 (E_RNA) where: Base-Base interactions energy: -92.214 where: short stacking energy: -55.596 Base-Backbone interact. energy: 0.359 local terms energy: -105.256717 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: 1.445 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -769.310621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.310621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.310621 (E_RNA) where: Base-Base interactions energy: -531.064 where: short stacking energy: -233.011 Base-Backbone interact. energy: -0.395 local terms energy: -237.852356 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -67.589 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -743.846711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.846711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.846711 (E_RNA) where: Base-Base interactions energy: -515.593 where: short stacking energy: -207.038 Base-Backbone interact. energy: -1.174 local terms energy: -227.079739 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -60.056 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -663.340553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.340553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340553 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -193.305 Base-Backbone interact. energy: -1.028 local terms energy: -232.365873 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -651.044843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.044843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.044843 (E_RNA) where: Base-Base interactions energy: -445.658 where: short stacking energy: -181.201 Base-Backbone interact. energy: -0.235 local terms energy: -205.151503 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -59.391 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: 374 Temperature: 1.100000 Total energy: -549.844998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844998 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.105 local terms energy: -181.411081 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -553.935192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935192 (E_RNA) where: Base-Base interactions energy: -367.252 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.714 local terms energy: -185.969887 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -487.046228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046228 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.034 local terms energy: -163.309095 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -426.213731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.213731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.213731 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.876 local terms energy: -160.079074 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -286.260289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260289 (E_RNA) where: Base-Base interactions energy: -145.710 where: short stacking energy: -82.802 Base-Backbone interact. energy: -3.592 local terms energy: -136.958069 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -6.226 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -183.092038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.092038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.092038 (E_RNA) where: Base-Base interactions energy: -61.628 where: short stacking energy: -40.219 Base-Backbone interact. energy: 1.439 local terms energy: -122.902956 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: 5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -774.004886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.004886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.004886 (E_RNA) where: Base-Base interactions energy: -526.146 where: short stacking energy: -241.662 Base-Backbone interact. energy: 0.445 local terms energy: -248.304310 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -71.224 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -743.144197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.144197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.144197 (E_RNA) where: Base-Base interactions energy: -516.996 where: short stacking energy: -224.471 Base-Backbone interact. energy: -1.770 local terms energy: -224.378879 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -61.206 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -669.426548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.426548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.426548 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -204.650 Base-Backbone interact. energy: -0.520 local terms energy: -230.768222 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -662.503601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.503601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.503601 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.033 local terms energy: -234.081780 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -64.050 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: 375 Temperature: 1.100000 Total energy: -566.439169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439169 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.944 local terms energy: -177.951722 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -35.020 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -556.438888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438888 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.569 local terms energy: -185.576957 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -468.499517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.499517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.499517 (E_RNA) where: Base-Base interactions energy: -298.470 where: short stacking energy: -138.790 Base-Backbone interact. energy: -1.146 local terms energy: -168.883387 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -28.863 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -302.166569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.166569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.166569 (E_RNA) where: Base-Base interactions energy: -165.631 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.779 local terms energy: -135.757116 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -257.062203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062203 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -63.713 Base-Backbone interact. energy: -1.664 local terms energy: -135.389955 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 3.024 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -187.357721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.357721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.357721 (E_RNA) where: Base-Base interactions energy: -45.531 where: short stacking energy: -42.971 Base-Backbone interact. energy: 0.816 local terms energy: -142.642580 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: 1.959 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -766.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.378638 (E_RNA) where: Base-Base interactions energy: -534.334 where: short stacking energy: -223.214 Base-Backbone interact. energy: -0.618 local terms energy: -231.427359 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -732.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.847883 (E_RNA) where: Base-Base interactions energy: -525.635 where: short stacking energy: -205.326 Base-Backbone interact. energy: 0.240 local terms energy: -207.452371 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -54.721 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -655.994217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.994217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.994217 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -190.692 Base-Backbone interact. energy: -0.931 local terms energy: -218.076991 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -667.838626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.838626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.838626 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -188.035 Base-Backbone interact. energy: -0.884 local terms energy: -220.679942 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -35.282 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -598.389737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389737 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -195.829 Base-Backbone interact. energy: -1.437 local terms energy: -194.802588 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -54.940 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -552.131876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131876 (E_RNA) where: Base-Base interactions energy: -361.860 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.465 local terms energy: -189.807099 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -478.280698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.280698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280698 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.333 local terms energy: -171.372152 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -39.370 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -294.089865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.089865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.089865 (E_RNA) where: Base-Base interactions energy: -158.464 where: short stacking energy: -65.132 Base-Backbone interact. energy: -1.591 local terms energy: -134.035042 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -265.130957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.130957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.130957 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -82.957 Base-Backbone interact. energy: -2.281 local terms energy: -132.669121 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -9.311 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -208.084111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.084111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.084111 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -57.981 Base-Backbone interact. energy: -1.458 local terms energy: -131.418829 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -10.767 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -769.196714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.196714 (E_RNA) where: Base-Base interactions energy: -522.064 where: short stacking energy: -223.345 Base-Backbone interact. energy: -0.838 local terms energy: -246.294482 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -39.107 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -721.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521920 (E_RNA) where: Base-Base interactions energy: -505.780 where: short stacking energy: -207.320 Base-Backbone interact. energy: -2.024 local terms energy: -213.717429 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -652.175909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.175909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.175909 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -187.893 Base-Backbone interact. energy: -0.741 local terms energy: -217.353919 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -59.576 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -663.832221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.832221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.832221 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -206.355 Base-Backbone interact. energy: -0.668 local terms energy: -216.358608 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -597.858860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858860 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.567 local terms energy: -204.150020 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -45.798 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -526.437682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437682 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.210 local terms energy: -193.447575 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -530.924460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.924460 (E_RNA) where: Base-Base interactions energy: -341.404 where: short stacking energy: -151.820 Base-Backbone interact. energy: -2.427 local terms energy: -187.093341 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -344.545115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.545115 (E_RNA) where: Base-Base interactions energy: -202.763 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.449 local terms energy: -141.333078 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -275.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.389746 (E_RNA) where: Base-Base interactions energy: -131.860 where: short stacking energy: -71.502 Base-Backbone interact. energy: -1.721 local terms energy: -141.809376 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -10.111 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -184.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801203 (E_RNA) where: Base-Base interactions energy: -59.274 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.451 local terms energy: -125.076087 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -761.451508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.451508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.451508 (E_RNA) where: Base-Base interactions energy: -520.113 where: short stacking energy: -233.601 Base-Backbone interact. energy: -1.454 local terms energy: -239.884539 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -70.174 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -728.175504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.175504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.175504 (E_RNA) where: Base-Base interactions energy: -512.859 where: short stacking energy: -199.905 Base-Backbone interact. energy: -1.916 local terms energy: -213.400740 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -680.111045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.111045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.111045 (E_RNA) where: Base-Base interactions energy: -459.257 where: short stacking energy: -205.725 Base-Backbone interact. energy: 0.386 local terms energy: -221.240218 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -656.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.579686 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.549 local terms energy: -209.267797 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.713488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713488 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.440 local terms energy: -186.837812 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -506.734359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734359 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.732 local terms energy: -184.220570 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -35.372 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.087700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087700 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.446 local terms energy: -153.980587 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -341.714256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.714256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.714256 (E_RNA) where: Base-Base interactions energy: -212.588 where: short stacking energy: -100.045 Base-Backbone interact. energy: 0.112 local terms energy: -129.238499 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -12.564 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -276.733231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.733231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.733231 (E_RNA) where: Base-Base interactions energy: -132.244 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.180 local terms energy: -144.309582 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -3.913 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -188.280990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.280990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.280990 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -58.187 Base-Backbone interact. energy: -0.320 local terms energy: -122.839576 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: 3.707 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -749.783407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.783407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.783407 (E_RNA) where: Base-Base interactions energy: -523.546 where: short stacking energy: -233.708 Base-Backbone interact. energy: -1.001 local terms energy: -225.236647 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -65.849 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -727.233576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.233576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.233576 (E_RNA) where: Base-Base interactions energy: -512.765 where: short stacking energy: -209.981 Base-Backbone interact. energy: -1.215 local terms energy: -213.254183 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -34.569 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -699.463155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.463155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.463155 (E_RNA) where: Base-Base interactions energy: -472.789 where: short stacking energy: -204.642 Base-Backbone interact. energy: -0.190 local terms energy: -226.484143 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -59.958 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -647.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.919609 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.928 local terms energy: -210.287153 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -573.912563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912563 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.731 local terms energy: -196.896970 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -520.435807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.435807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435807 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.227 local terms energy: -185.529297 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -43.946 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -464.153008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.153008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.153008 (E_RNA) where: Base-Base interactions energy: -290.199 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.065 local terms energy: -172.888716 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -35.008 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -291.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.422706 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.982 local terms energy: -139.045476 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -337.962295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.962295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.962295 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.360 local terms energy: -121.871520 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -207.400410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.400410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.400410 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -53.081 Base-Backbone interact. energy: -2.491 local terms energy: -112.689366 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -0.113 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -758.794938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.794938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.794938 (E_RNA) where: Base-Base interactions energy: -524.873 where: short stacking energy: -218.144 Base-Backbone interact. energy: -1.289 local terms energy: -232.633752 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -742.979815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.979815 (E_RNA) where: Base-Base interactions energy: -509.989 where: short stacking energy: -226.611 Base-Backbone interact. energy: -0.491 local terms energy: -232.499296 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -668.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.736614 (E_RNA) where: Base-Base interactions energy: -450.723 where: short stacking energy: -205.627 Base-Backbone interact. energy: -0.483 local terms energy: -217.530818 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -59.159 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -634.303015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.303015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.303015 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -183.548 Base-Backbone interact. energy: 1.382 local terms energy: -206.245740 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -566.273630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273630 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -183.440 Base-Backbone interact. energy: -1.016 local terms energy: -187.487941 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -52.741 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -484.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.514875 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -148.500 Base-Backbone interact. energy: -1.071 local terms energy: -180.958508 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -444.146046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.146046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.146046 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.409 local terms energy: -154.453897 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -321.429548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.429548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429548 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -91.434 Base-Backbone interact. energy: -1.426 local terms energy: -153.995165 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -15.249 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -360.876676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.876676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.876676 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.457 local terms energy: -154.212468 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -255.792907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.792907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.792907 (E_RNA) where: Base-Base interactions energy: -130.711 where: short stacking energy: -71.401 Base-Backbone interact. energy: -1.067 local terms energy: -124.015150 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -13.616 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -770.998667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998667 (E_RNA) where: Base-Base interactions energy: -535.763 where: short stacking energy: -213.963 Base-Backbone interact. energy: -1.014 local terms energy: -234.221723 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -33.256 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -750.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.332435 (E_RNA) where: Base-Base interactions energy: -515.051 where: short stacking energy: -220.526 Base-Backbone interact. energy: -0.094 local terms energy: -235.188007 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -672.568617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.568617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.568617 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.146 local terms energy: -226.454130 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -650.518677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.518677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.518677 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -190.442 Base-Backbone interact. energy: -1.320 local terms energy: -204.013131 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -55.560 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -563.263849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263849 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -172.180 Base-Backbone interact. energy: -1.206 local terms energy: -190.684770 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -46.613 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -518.962950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.962950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962950 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -158.088 Base-Backbone interact. energy: 1.359 local terms energy: -182.426382 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041721 (E_RNA) where: Base-Base interactions energy: -356.274 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.703 local terms energy: -168.064505 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -383.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.558829 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -117.381 Base-Backbone interact. energy: -1.762 local terms energy: -144.772640 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -295.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.590076 (E_RNA) where: Base-Base interactions energy: -166.717 where: short stacking energy: -87.523 Base-Backbone interact. energy: 1.031 local terms energy: -129.903632 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -6.606 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -185.398058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.398058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.398058 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.161 local terms energy: -114.771932 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 4.147 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -746.879714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.879714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.879714 (E_RNA) where: Base-Base interactions energy: -510.811 where: short stacking energy: -205.449 Base-Backbone interact. energy: 0.554 local terms energy: -236.623281 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.998 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -745.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.850071 (E_RNA) where: Base-Base interactions energy: -517.821 where: short stacking energy: -205.205 Base-Backbone interact. energy: -2.132 local terms energy: -225.897301 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -669.586802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.586802 (E_RNA) where: Base-Base interactions energy: -448.457 where: short stacking energy: -193.110 Base-Backbone interact. energy: 0.026 local terms energy: -221.155389 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -56.907 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -639.859246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.859246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.859246 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.819 local terms energy: -202.220029 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -516.275172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275172 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.350 local terms energy: -170.822480 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -537.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402582 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -144.272 Base-Backbone interact. energy: -3.395 local terms energy: -190.692443 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -37.905 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -493.556456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556456 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -151.349 Base-Backbone interact. energy: 0.165 local terms energy: -159.806259 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -41.979 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -381.820509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.820509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.820509 (E_RNA) where: Base-Base interactions energy: -238.243 where: short stacking energy: -101.452 Base-Backbone interact. energy: -1.044 local terms energy: -142.533530 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -301.555066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.555066 (E_RNA) where: Base-Base interactions energy: -155.213 where: short stacking energy: -88.202 Base-Backbone interact. energy: -0.751 local terms energy: -145.590548 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -195.015218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015218 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -56.997 Base-Backbone interact. energy: -2.129 local terms energy: -130.523230 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -750.763702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.763702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.763702 (E_RNA) where: Base-Base interactions energy: -512.253 where: short stacking energy: -230.389 Base-Backbone interact. energy: -0.068 local terms energy: -238.442424 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -72.050 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -734.136181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.136181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.136181 (E_RNA) where: Base-Base interactions energy: -511.913 where: short stacking energy: -203.980 Base-Backbone interact. energy: -1.212 local terms energy: -221.010822 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -682.918332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.918332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.918332 (E_RNA) where: Base-Base interactions energy: -458.870 where: short stacking energy: -205.884 Base-Backbone interact. energy: -0.429 local terms energy: -223.619587 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -616.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756744 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.139 local terms energy: -199.688716 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -539.322151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.322151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322151 (E_RNA) where: Base-Base interactions energy: -341.200 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.587 local terms energy: -197.534979 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -39.235 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -550.297497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297497 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -145.805 Base-Backbone interact. energy: -1.194 local terms energy: -194.419466 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -513.380077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.380077 (E_RNA) where: Base-Base interactions energy: -326.576 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.254 local terms energy: -186.550020 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -399.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795445 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -115.046 Base-Backbone interact. energy: 3.759 local terms energy: -159.551631 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -17.556 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -287.148160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.148160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.148160 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -88.365 Base-Backbone interact. energy: 2.854 local terms energy: -139.163774 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -198.560369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.560369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.560369 (E_RNA) where: Base-Base interactions energy: -76.606 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.878 local terms energy: -121.076426 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -8.767 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -751.378482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.378482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.378482 (E_RNA) where: Base-Base interactions energy: -528.761 where: short stacking energy: -214.942 Base-Backbone interact. energy: -0.615 local terms energy: -222.002184 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -64.640 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -740.110601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.110601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.110601 (E_RNA) where: Base-Base interactions energy: -510.014 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.143 local terms energy: -229.953553 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -694.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497869 (E_RNA) where: Base-Base interactions energy: -472.060 where: short stacking energy: -215.343 Base-Backbone interact. energy: -0.626 local terms energy: -221.812049 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -29.713 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -604.728866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728866 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -188.649 Base-Backbone interact. energy: -0.693 local terms energy: -201.110793 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -55.403 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -581.841691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841691 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.948 local terms energy: -197.163697 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -503.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.581278 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.817 local terms energy: -169.957977 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -511.570422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570422 (E_RNA) where: Base-Base interactions energy: -331.155 where: short stacking energy: -158.872 Base-Backbone interact. energy: 1.971 local terms energy: -182.386402 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.373 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: 384 Temperature: 1.250000 Total energy: -432.591661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.591661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.591661 (E_RNA) where: Base-Base interactions energy: -272.314 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.205 local terms energy: -160.072271 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -291.385421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.385421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385421 (E_RNA) where: Base-Base interactions energy: -145.187 where: short stacking energy: -89.735 Base-Backbone interact. energy: -1.112 local terms energy: -145.085873 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -15.097 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -207.589952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.589952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.589952 (E_RNA) where: Base-Base interactions energy: -96.728 where: short stacking energy: -55.138 Base-Backbone interact. energy: 1.919 local terms energy: -112.780681 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: 8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -755.325337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.325337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.325337 (E_RNA) where: Base-Base interactions energy: -534.848 where: short stacking energy: -208.969 Base-Backbone interact. energy: 3.880 local terms energy: -224.357900 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -699.413261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.413261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.413261 (E_RNA) where: Base-Base interactions energy: -462.778 where: short stacking energy: -211.979 Base-Backbone interact. energy: -1.260 local terms energy: -235.374979 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -741.103511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.103511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.103511 (E_RNA) where: Base-Base interactions energy: -505.465 where: short stacking energy: -209.404 Base-Backbone interact. energy: 0.268 local terms energy: -235.906993 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -34.639 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -635.901482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.901482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.901482 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.235 local terms energy: -195.478882 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -579.023509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023509 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.750 local terms energy: -203.074214 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -510.873757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873757 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.571 local terms energy: -169.244778 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -483.665390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665390 (E_RNA) where: Base-Base interactions energy: -295.679 where: short stacking energy: -139.000 Base-Backbone interact. energy: -1.245 local terms energy: -186.740788 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -447.389574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389574 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -129.285 Base-Backbone interact. energy: 0.524 local terms energy: -171.017917 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -291.113231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.113231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.113231 (E_RNA) where: Base-Base interactions energy: -140.694 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.425 local terms energy: -149.993424 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -195.445738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.445738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.445738 (E_RNA) where: Base-Base interactions energy: -78.124 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.529 local terms energy: -116.793374 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -2.895 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -757.686688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686688 (E_RNA) where: Base-Base interactions energy: -532.525 where: short stacking energy: -206.867 Base-Backbone interact. energy: -0.690 local terms energy: -224.471094 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -700.816237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.816237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.816237 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -210.618 Base-Backbone interact. energy: -0.606 local terms energy: -230.182577 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -727.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.426243 (E_RNA) where: Base-Base interactions energy: -490.969 where: short stacking energy: -219.926 Base-Backbone interact. energy: -0.242 local terms energy: -236.215849 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -67.363 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -644.566093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.566093 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.824 local terms energy: -218.889182 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -556.516412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516412 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.761 local terms energy: -188.665847 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -31.949 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -523.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501313 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -152.050 Base-Backbone interact. energy: 2.626 local terms energy: -187.027539 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -464.939822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.939822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939822 (E_RNA) where: Base-Base interactions energy: -273.319 where: short stacking energy: -132.521 Base-Backbone interact. energy: -1.914 local terms energy: -189.707348 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -432.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226818 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -120.762 Base-Backbone interact. energy: -1.704 local terms energy: -157.409119 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -286.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.465331 (E_RNA) where: Base-Base interactions energy: -137.298 where: short stacking energy: -94.811 Base-Backbone interact. energy: -1.157 local terms energy: -148.010003 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -14.331 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -205.680543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.680543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.680543 (E_RNA) where: Base-Base interactions energy: -81.641 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.076 local terms energy: -123.963178 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -3.829 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -756.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.949895 (E_RNA) where: Base-Base interactions energy: -543.024 where: short stacking energy: -214.078 Base-Backbone interact. energy: -1.131 local terms energy: -212.794754 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -741.207102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.207102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.207102 (E_RNA) where: Base-Base interactions energy: -506.845 where: short stacking energy: -228.795 Base-Backbone interact. energy: -0.101 local terms energy: -234.261595 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -681.551162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.551162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.551162 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -194.039 Base-Backbone interact. energy: -1.185 local terms energy: -228.841955 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -60.169 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -630.771266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.771266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.771266 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -172.503 Base-Backbone interact. energy: -1.831 local terms energy: -194.568421 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.779 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -600.640444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640444 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -177.903 Base-Backbone interact. energy: -1.090 local terms energy: -209.994725 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -497.958639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.958639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958639 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.608 local terms energy: -181.593204 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -479.817587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817587 (E_RNA) where: Base-Base interactions energy: -318.190 where: short stacking energy: -130.254 Base-Backbone interact. energy: -1.000 local terms energy: -160.627779 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -28.606 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.587255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.587255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587255 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.474 local terms energy: -158.352264 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -299.583123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.583123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583123 (E_RNA) where: Base-Base interactions energy: -159.702 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.453 local terms energy: -139.428267 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -13.980 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -208.047657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047657 (E_RNA) where: Base-Base interactions energy: -94.123 where: short stacking energy: -55.550 Base-Backbone interact. energy: -1.490 local terms energy: -112.435273 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -751.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.205872 (E_RNA) where: Base-Base interactions energy: -527.929 where: short stacking energy: -225.895 Base-Backbone interact. energy: -0.909 local terms energy: -222.368288 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -728.320720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.320720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.320720 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -197.803 Base-Backbone interact. energy: -2.203 local terms energy: -230.655391 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -60.392 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -668.232056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.232056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.232056 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -210.568 Base-Backbone interact. energy: -0.308 local terms energy: -224.269868 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -63.443 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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -629.792783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.792783 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.164 local terms energy: -208.921253 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433995 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -171.692 Base-Backbone interact. energy: -1.223 local terms energy: -206.118251 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -511.046754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046754 (E_RNA) where: Base-Base interactions energy: -320.698 where: short stacking energy: -148.088 Base-Backbone interact. energy: -2.322 local terms energy: -188.026813 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -544.465841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465841 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -160.674 Base-Backbone interact. energy: 0.570 local terms energy: -183.270067 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.067 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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -448.066872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.066872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066872 (E_RNA) where: Base-Base interactions energy: -297.684 where: short stacking energy: -130.777 Base-Backbone interact. energy: 0.577 local terms energy: -150.960248 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -300.675063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.675063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.675063 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.516 local terms energy: -132.843463 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -14.425 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -200.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.519147 (E_RNA) where: Base-Base interactions energy: -69.113 where: short stacking energy: -57.520 Base-Backbone interact. energy: -1.240 local terms energy: -130.165861 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: 1.083 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -767.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.366411 (E_RNA) where: Base-Base interactions energy: -529.971 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.340 local terms energy: -237.055445 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -68.443 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -733.221492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.221492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.221492 (E_RNA) where: Base-Base interactions energy: -516.554 where: short stacking energy: -198.282 Base-Backbone interact. energy: -3.051 local terms energy: -213.616195 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -33.470 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -654.936579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.936579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.936579 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -194.831 Base-Backbone interact. energy: -0.777 local terms energy: -224.890034 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -636.321558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.321558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.321558 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -176.360 Base-Backbone interact. energy: -1.860 local terms energy: -206.892455 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -594.339522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339522 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -183.320 Base-Backbone interact. energy: 0.134 local terms energy: -199.833536 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -575.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493759 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.362 local terms energy: -178.737078 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -484.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770920 (E_RNA) where: Base-Base interactions energy: -308.609 where: short stacking energy: -151.938 Base-Backbone interact. energy: -1.220 local terms energy: -174.941609 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -422.121208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.121208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.121208 (E_RNA) where: Base-Base interactions energy: -276.651 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.463 local terms energy: -145.007041 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -307.482757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.482757 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -75.827 Base-Backbone interact. energy: 0.989 local terms energy: -158.044429 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -211.203395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.203395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.203395 (E_RNA) where: Base-Base interactions energy: -97.331 where: short stacking energy: -55.478 Base-Backbone interact. energy: 0.224 local terms energy: -114.095701 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: 8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -762.750353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.750353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.750353 (E_RNA) where: Base-Base interactions energy: -516.309 where: short stacking energy: -228.630 Base-Backbone interact. energy: -0.834 local terms energy: -245.607641 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -68.343 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -744.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.957311 (E_RNA) where: Base-Base interactions energy: -503.025 where: short stacking energy: -192.187 Base-Backbone interact. energy: -1.994 local terms energy: -239.938702 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -63.038 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -693.256577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.256577 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -218.077 Base-Backbone interact. energy: 0.227 local terms energy: -223.552524 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -598.007334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007334 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -170.127 Base-Backbone interact. energy: -1.045 local terms energy: -204.691014 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -48.347 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -588.959159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959159 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -178.380 Base-Backbone interact. energy: -1.822 local terms energy: -198.169344 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -57.818 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -626.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.670871 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -181.037 Base-Backbone interact. energy: -0.593 local terms energy: -198.785220 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -46.996 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -472.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497369 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.535 local terms energy: -166.389688 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -28.202 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: 390 Temperature: 1.250000 Total energy: -441.492684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.492684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.492684 (E_RNA) where: Base-Base interactions energy: -284.656 where: short stacking energy: -127.083 Base-Backbone interact. energy: 1.223 local terms energy: -158.059715 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -22.790 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -290.310663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.310663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.310663 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -85.149 Base-Backbone interact. energy: 3.418 local terms energy: -140.712337 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -7.152 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -236.663893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663893 (E_RNA) where: Base-Base interactions energy: -120.442 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.494 local terms energy: -115.728279 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: 3.136 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -772.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.988039 (E_RNA) where: Base-Base interactions energy: -537.295 where: short stacking energy: -229.293 Base-Backbone interact. energy: -0.434 local terms energy: -235.259539 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -733.583892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.583892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.583892 (E_RNA) where: Base-Base interactions energy: -512.429 where: short stacking energy: -203.662 Base-Backbone interact. energy: -2.839 local terms energy: -218.316427 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -34.222 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -678.023241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.023241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.023241 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -200.959 Base-Backbone interact. energy: -1.204 local terms energy: -219.718316 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -609.187119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187119 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -183.368 Base-Backbone interact. energy: -0.660 local terms energy: -220.967556 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.731338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731338 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.769 local terms energy: -199.612013 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -40.055 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -614.352362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352362 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.348 local terms energy: -179.800599 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -481.858880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.858880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.858880 (E_RNA) where: Base-Base interactions energy: -308.323 where: short stacking energy: -131.467 Base-Backbone interact. energy: -1.640 local terms energy: -171.896533 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.107 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -469.714102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.714102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.714102 (E_RNA) where: Base-Base interactions energy: -297.647 where: short stacking energy: -145.636 Base-Backbone interact. energy: 0.192 local terms energy: -172.259165 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -311.119433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.119433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.119433 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.633 local terms energy: -137.768719 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -13.443 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -191.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.275615 (E_RNA) where: Base-Base interactions energy: -67.352 where: short stacking energy: -48.537 Base-Backbone interact. energy: -1.020 local terms energy: -122.904283 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -777.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.303778 (E_RNA) where: Base-Base interactions energy: -534.975 where: short stacking energy: -225.977 Base-Backbone interact. energy: -0.256 local terms energy: -242.072539 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -70.499 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -737.479238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.479238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.479238 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -207.040 Base-Backbone interact. energy: 0.895 local terms energy: -219.941432 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -687.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.925132 (E_RNA) where: Base-Base interactions energy: -464.561 where: short stacking energy: -192.830 Base-Backbone interact. energy: -0.463 local terms energy: -222.901540 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -34.301 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -580.693469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693469 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.281 local terms energy: -192.427567 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -45.237 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -634.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.808224 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -178.489 Base-Backbone interact. energy: 0.335 local terms energy: -210.890526 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -541.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.324677 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -165.977 Base-Backbone interact. energy: -1.605 local terms energy: -180.601231 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -495.388158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.388158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.388158 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.979 local terms energy: -163.215157 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -449.882095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.882095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.882095 (E_RNA) where: Base-Base interactions energy: -288.310 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.291 local terms energy: -161.280855 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -356.446093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.446093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.446093 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -108.196 Base-Backbone interact. energy: -1.412 local terms energy: -141.955767 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -20.248 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -179.751768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.751768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.751768 (E_RNA) where: Base-Base interactions energy: -52.785 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.694 local terms energy: -126.272593 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: 9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -765.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.962787 (E_RNA) where: Base-Base interactions energy: -524.039 where: short stacking energy: -234.009 Base-Backbone interact. energy: -0.207 local terms energy: -241.716845 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -732.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.056910 (E_RNA) where: Base-Base interactions energy: -505.865 where: short stacking energy: -198.270 Base-Backbone interact. energy: 1.328 local terms energy: -227.519802 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -60.846 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -680.447359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.447359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.447359 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -201.578 Base-Backbone interact. energy: -0.772 local terms energy: -222.445913 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -655.332250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.332250 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -179.600 Base-Backbone interact. energy: -0.432 local terms energy: -206.425770 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -53.774 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -555.906294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.906294 (E_RNA) where: Base-Base interactions energy: -371.766 where: short stacking energy: -168.502 Base-Backbone interact. energy: -1.838 local terms energy: -182.302049 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -557.462612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462612 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.798 local terms energy: -184.476217 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -37.119 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -481.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139520 (E_RNA) where: Base-Base interactions energy: -299.227 where: short stacking energy: -129.076 Base-Backbone interact. energy: -2.678 local terms energy: -179.234909 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -23.856 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: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -387.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535370 (E_RNA) where: Base-Base interactions energy: -227.776 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.753 local terms energy: -159.007216 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -31.486 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -451.053553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.053553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053553 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -140.417 Base-Backbone interact. energy: 1.257 local terms energy: -147.431653 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -205.371318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.371318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.371318 (E_RNA) where: Base-Base interactions energy: -66.380 where: short stacking energy: -59.337 Base-Backbone interact. energy: -2.031 local terms energy: -136.959866 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -5.529 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -765.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.629040 (E_RNA) where: Base-Base interactions energy: -524.896 where: short stacking energy: -229.705 Base-Backbone interact. energy: -1.873 local terms energy: -238.859830 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -728.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.829059 (E_RNA) where: Base-Base interactions energy: -504.562 where: short stacking energy: -216.155 Base-Backbone interact. energy: -1.190 local terms energy: -223.076172 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -55.613 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -669.483403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.483403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483403 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -177.908 Base-Backbone interact. energy: -0.981 local terms energy: -224.316067 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -676.350335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.350335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.350335 (E_RNA) where: Base-Base interactions energy: -448.146 where: short stacking energy: -203.485 Base-Backbone interact. energy: -0.132 local terms energy: -228.072226 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -63.123 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.367586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367586 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -186.670 Base-Backbone interact. energy: -0.712 local terms energy: -200.638540 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -538.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028924 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -154.566 Base-Backbone interact. energy: -1.124 local terms energy: -175.947316 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -30.482 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -486.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.867605 (E_RNA) where: Base-Base interactions energy: -330.141 where: short stacking energy: -150.510 Base-Backbone interact. energy: 0.121 local terms energy: -156.847550 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -34.629 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -415.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373719 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.643 local terms energy: -141.381841 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -448.928098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.928098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928098 (E_RNA) where: Base-Base interactions energy: -287.393 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.410 local terms energy: -161.125707 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.303 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -188.995213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.995213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995213 (E_RNA) where: Base-Base interactions energy: -58.702 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.813 local terms energy: -129.480880 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: 1.454 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -763.180242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.180242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.180242 (E_RNA) where: Base-Base interactions energy: -522.026 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.836 local terms energy: -240.318024 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -733.835180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.835180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.835180 (E_RNA) where: Base-Base interactions energy: -517.404 where: short stacking energy: -211.361 Base-Backbone interact. energy: -0.694 local terms energy: -215.737089 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -672.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.597690 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -190.202 Base-Backbone interact. energy: -2.049 local terms energy: -214.862850 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -672.011528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.011528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.011528 (E_RNA) where: Base-Base interactions energy: -461.160 where: short stacking energy: -211.582 Base-Backbone interact. energy: 1.401 local terms energy: -212.251886 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -62.455 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -577.349812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349812 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -160.973 Base-Backbone interact. energy: -1.337 local terms energy: -194.925714 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -529.159755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159755 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.440 local terms energy: -171.175332 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -516.112099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112099 (E_RNA) where: Base-Base interactions energy: -353.606 where: short stacking energy: -137.660 Base-Backbone interact. energy: 0.006 local terms energy: -162.512400 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -483.467276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.467276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467276 (E_RNA) where: Base-Base interactions energy: -314.923 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.888 local terms energy: -167.656022 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -397.940522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.940522 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -116.226 Base-Backbone interact. energy: 0.678 local terms energy: -149.137699 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -22.777 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -193.159872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.159872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.159872 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.622 local terms energy: -130.461999 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -754.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.083228 (E_RNA) where: Base-Base interactions energy: -517.138 where: short stacking energy: -209.816 Base-Backbone interact. energy: -2.798 local terms energy: -234.146475 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -750.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.748507 (E_RNA) where: Base-Base interactions energy: -525.350 where: short stacking energy: -217.862 Base-Backbone interact. energy: -0.118 local terms energy: -225.280088 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -673.483544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.483544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.483544 (E_RNA) where: Base-Base interactions energy: -452.634 where: short stacking energy: -199.839 Base-Backbone interact. energy: 0.318 local terms energy: -221.167451 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -675.494927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.494927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.494927 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -189.491 Base-Backbone interact. energy: -1.277 local terms energy: -214.271016 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -59.973 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -603.412183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412183 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.307 local terms energy: -203.153562 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -515.719447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.719447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719447 (E_RNA) where: Base-Base interactions energy: -322.692 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.547 local terms energy: -192.480980 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -542.371606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371606 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.535 local terms energy: -180.166857 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -44.929 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -471.468193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.468193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468193 (E_RNA) where: Base-Base interactions energy: -308.771 where: short stacking energy: -141.109 Base-Backbone interact. energy: -1.294 local terms energy: -161.402788 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -389.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375138 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -106.454 Base-Backbone interact. energy: -2.022 local terms energy: -166.744713 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -26.533 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -187.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.906296 (E_RNA) where: Base-Base interactions energy: -62.391 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.499 local terms energy: -125.015969 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: 7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -749.373010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.373010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.373010 (E_RNA) where: Base-Base interactions energy: -515.595 where: short stacking energy: -206.497 Base-Backbone interact. energy: -0.728 local terms energy: -233.049807 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -740.774135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.774135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.774135 (E_RNA) where: Base-Base interactions energy: -515.844 where: short stacking energy: -211.428 Base-Backbone interact. energy: -0.590 local terms energy: -224.339971 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -61.857 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -668.260938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.260938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.260938 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -201.941 Base-Backbone interact. energy: -1.231 local terms energy: -221.471595 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -65.571 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -681.330196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.330196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330196 (E_RNA) where: Base-Base interactions energy: -470.553 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.417 local terms energy: -210.360094 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -585.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170200 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.877 local terms energy: -202.900464 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -542.430749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430749 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -156.542 Base-Backbone interact. energy: 0.031 local terms energy: -178.726567 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -39.283 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -486.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980461 (E_RNA) where: Base-Base interactions energy: -332.403 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.895 local terms energy: -153.681922 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.883 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -456.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.801736 (E_RNA) where: Base-Base interactions energy: -292.116 where: short stacking energy: -139.775 Base-Backbone interact. energy: 1.024 local terms energy: -165.709729 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -34.315 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: 397 Temperature: 1.300000 Total energy: -377.899177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.899177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.899177 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.892 local terms energy: -142.322031 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -211.984303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.984303 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -75.633 Base-Backbone interact. energy: 4.079 local terms energy: -124.662039 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -10.677 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -751.684583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.684583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.684583 (E_RNA) where: Base-Base interactions energy: -523.149 where: short stacking energy: -216.794 Base-Backbone interact. energy: -1.920 local terms energy: -226.615729 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -741.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.679858 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -203.113 Base-Backbone interact. energy: 0.483 local terms energy: -226.561871 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -689.122188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.122188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.122188 (E_RNA) where: Base-Base interactions energy: -474.381 where: short stacking energy: -211.516 Base-Backbone interact. energy: -1.883 local terms energy: -212.858776 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -683.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.582401 (E_RNA) where: Base-Base interactions energy: -466.245 where: short stacking energy: -205.226 Base-Backbone interact. energy: -0.717 local terms energy: -216.620548 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -59.138 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -557.842323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842323 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.628 local terms energy: -174.588124 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -42.054 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: 398 Temperature: 1.150000 Total energy: -563.055137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055137 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.271 local terms energy: -187.745916 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -43.493 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -489.940458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940458 (E_RNA) where: Base-Base interactions energy: -306.834 where: short stacking energy: -130.779 Base-Backbone interact. energy: -2.118 local terms energy: -180.988368 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -431.557340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.557340 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.355 local terms energy: -164.506195 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -385.155432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.155432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155432 (E_RNA) where: Base-Base interactions energy: -231.461 where: short stacking energy: -108.214 Base-Backbone interact. energy: 2.846 local terms energy: -156.540944 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.762 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -185.189562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.189562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.189562 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -60.677 Base-Backbone interact. energy: 0.320 local terms energy: -117.263238 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -752.308880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.308880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.308880 (E_RNA) where: Base-Base interactions energy: -515.108 where: short stacking energy: -214.235 Base-Backbone interact. energy: 1.196 local terms energy: -238.396945 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -744.062587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.062587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.062587 (E_RNA) where: Base-Base interactions energy: -510.309 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.869 local terms energy: -232.884616 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -688.889287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.889287 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -193.159 Base-Backbone interact. energy: -1.533 local terms energy: -216.719690 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -63.561 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -669.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179455 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -187.642 Base-Backbone interact. energy: 0.176 local terms energy: -200.189914 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -559.866513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866513 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.988 local terms energy: -174.652124 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -508.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459464 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -158.189 Base-Backbone interact. energy: 3.229 local terms energy: -175.320418 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -30.425 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -490.260293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.260293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260293 (E_RNA) where: Base-Base interactions energy: -308.438 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.655 local terms energy: -181.167791 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -31.609 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -436.920508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.920508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920508 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -115.194 Base-Backbone interact. energy: -0.320 local terms energy: -180.585253 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -26.209 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: 399 Temperature: 1.300000 Total energy: -375.210799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.210799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.210799 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -99.193 Base-Backbone interact. energy: 0.350 local terms energy: -158.409556 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -190.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093778 (E_RNA) where: Base-Base interactions energy: -69.989 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.481 local terms energy: -119.623219 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: 1.162 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -738.427259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.427259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.427259 (E_RNA) where: Base-Base interactions energy: -513.364 where: short stacking energy: -209.826 Base-Backbone interact. energy: -0.885 local terms energy: -224.178112 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -753.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.048885 (E_RNA) where: Base-Base interactions energy: -524.846 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.351 local terms energy: -227.851336 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -32.909 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -675.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.146390 (E_RNA) where: Base-Base interactions energy: -464.345 where: short stacking energy: -201.210 Base-Backbone interact. energy: -0.640 local terms energy: -210.161801 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -658.325274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.325274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.325274 (E_RNA) where: Base-Base interactions energy: -450.759 where: short stacking energy: -199.672 Base-Backbone interact. energy: 2.579 local terms energy: -210.145967 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -560.598418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598418 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.289 local terms energy: -201.065309 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -47.806 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -521.196240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196240 (E_RNA) where: Base-Base interactions energy: -333.870 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.859 local terms energy: -186.468069 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -445.054496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.054496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.054496 (E_RNA) where: Base-Base interactions energy: -277.574 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.407 local terms energy: -167.073283 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -452.795248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.795248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795248 (E_RNA) where: Base-Base interactions energy: -309.035 where: short stacking energy: -113.964 Base-Backbone interact. energy: 1.848 local terms energy: -145.608482 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -363.747801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.747801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747801 (E_RNA) where: Base-Base interactions energy: -215.336 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.538 local terms energy: -147.873176 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -15.743 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -233.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.025424 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -76.836 Base-Backbone interact. energy: -1.193 local terms energy: -131.763202 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -4.794 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -748.541510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.541510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.541510 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -204.055 Base-Backbone interact. energy: 0.157 local terms energy: -235.874422 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -62.838 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -754.125149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.125149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.125149 (E_RNA) where: Base-Base interactions energy: -531.076 where: short stacking energy: -223.046 Base-Backbone interact. energy: 0.149 local terms energy: -223.198679 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -676.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.374718 (E_RNA) where: Base-Base interactions energy: -459.228 where: short stacking energy: -186.419 Base-Backbone interact. energy: -0.187 local terms energy: -216.959684 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.476 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -641.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.596421 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -191.332 Base-Backbone interact. energy: -0.566 local terms energy: -207.189357 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -587.560625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560625 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.759 local terms energy: -188.989639 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.148 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099198 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -167.862 Base-Backbone interact. energy: 4.141 local terms energy: -196.351900 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -45.570 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -402.042435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.042435 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -117.485 Base-Backbone interact. energy: -1.007 local terms energy: -169.337454 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -29.494 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -421.745134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.745134 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.034 local terms energy: -159.728222 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -22.450 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -370.068793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068793 (E_RNA) where: Base-Base interactions energy: -224.096 where: short stacking energy: -96.329 Base-Backbone interact. energy: -2.043 local terms energy: -143.929190 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -249.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.349945 (E_RNA) where: Base-Base interactions energy: -118.879 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.178 local terms energy: -130.292106 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -6.959 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -760.692398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.692398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.692398 (E_RNA) where: Base-Base interactions energy: -520.080 where: short stacking energy: -227.351 Base-Backbone interact. energy: -0.541 local terms energy: -240.071103 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -36.533 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -748.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.637601 (E_RNA) where: Base-Base interactions energy: -509.929 where: short stacking energy: -207.207 Base-Backbone interact. energy: -2.637 local terms energy: -236.070894 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -61.117 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -673.551595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.551595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.551595 (E_RNA) where: Base-Base interactions energy: -469.035 where: short stacking energy: -191.939 Base-Backbone interact. energy: -0.070 local terms energy: -204.447058 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -643.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.831520 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -182.424 Base-Backbone interact. energy: -0.362 local terms energy: -208.521786 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -569.626971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.626971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626971 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -166.084 Base-Backbone interact. energy: 1.973 local terms energy: -193.710194 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -44.900 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -538.106129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106129 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.699 local terms energy: -177.710680 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -461.523613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.523613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.523613 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.710 local terms energy: -165.719086 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -350.903002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903002 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -106.713 Base-Backbone interact. energy: 0.086 local terms energy: -155.517140 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -342.932934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.932934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932934 (E_RNA) where: Base-Base interactions energy: -186.784 where: short stacking energy: -91.835 Base-Backbone interact. energy: -1.186 local terms energy: -154.962448 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -195.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787664 (E_RNA) where: Base-Base interactions energy: -75.998 where: short stacking energy: -62.402 Base-Backbone interact. energy: 0.201 local terms energy: -119.991336 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -764.834739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.834739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.834739 (E_RNA) where: Base-Base interactions energy: -520.952 where: short stacking energy: -220.517 Base-Backbone interact. energy: -3.719 local terms energy: -240.164004 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -64.090 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -740.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.064753 (E_RNA) where: Base-Base interactions energy: -518.725 where: short stacking energy: -213.867 Base-Backbone interact. energy: -2.114 local terms energy: -219.226259 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -704.816371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.816371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.816371 (E_RNA) where: Base-Base interactions energy: -491.699 where: short stacking energy: -191.183 Base-Backbone interact. energy: -1.086 local terms energy: -212.031557 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -635.718206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.718206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.718206 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -187.483 Base-Backbone interact. energy: -1.130 local terms energy: -203.187049 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -568.299549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299549 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -163.986 Base-Backbone interact. energy: 0.736 local terms energy: -185.872503 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.651339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651339 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.580 local terms energy: -188.938597 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -476.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673917 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -135.293 Base-Backbone interact. energy: 1.212 local terms energy: -173.840272 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -15.413 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -395.923588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.923588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.923588 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -115.293 Base-Backbone interact. energy: 0.061 local terms energy: -149.004253 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -344.542162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542162 (E_RNA) where: Base-Base interactions energy: -191.019 where: short stacking energy: -111.117 Base-Backbone interact. energy: 1.539 local terms energy: -155.062012 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -16.055 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -179.362988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.362988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.362988 (E_RNA) where: Base-Base interactions energy: -59.945 where: short stacking energy: -56.090 Base-Backbone interact. energy: 1.047 local terms energy: -120.464512 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 0.380 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -766.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.753883 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -229.986 Base-Backbone interact. energy: 0.330 local terms energy: -246.057007 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -733.111981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.111981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.111981 (E_RNA) where: Base-Base interactions energy: -515.896 where: short stacking energy: -209.844 Base-Backbone interact. energy: -1.000 local terms energy: -216.215885 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -686.256220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.256220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.256220 (E_RNA) where: Base-Base interactions energy: -470.163 where: short stacking energy: -190.722 Base-Backbone interact. energy: 3.896 local terms energy: -219.989779 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -49.481 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -651.101955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.101955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.101955 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -192.544 Base-Backbone interact. energy: -0.788 local terms energy: -212.157740 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -31.501 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -573.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.175788 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -165.727 Base-Backbone interact. energy: 0.038 local terms energy: -200.335422 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -25.599 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -553.580950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.580950 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -148.245 Base-Backbone interact. energy: -1.030 local terms energy: -185.492753 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -36.019 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -517.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666905 (E_RNA) where: Base-Base interactions energy: -328.660 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.979 local terms energy: -188.027953 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -407.177964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.177964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.177964 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.361 local terms energy: -147.810589 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -341.121364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.121364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121364 (E_RNA) where: Base-Base interactions energy: -194.134 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.787 local terms energy: -146.200216 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -21.249 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -195.369443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.369443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.369443 (E_RNA) where: Base-Base interactions energy: -69.920 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.652 local terms energy: -124.797791 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: 8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -762.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.973869 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -233.843 Base-Backbone interact. energy: -0.176 local terms energy: -233.292746 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -697.071730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.071730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.071730 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -193.238 Base-Backbone interact. energy: -0.277 local terms energy: -217.183155 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -730.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.544512 (E_RNA) where: Base-Base interactions energy: -508.493 where: short stacking energy: -194.805 Base-Backbone interact. energy: -1.861 local terms energy: -220.190722 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -55.264 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -646.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.216873 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -195.935 Base-Backbone interact. energy: -0.667 local terms energy: -204.096935 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -557.090635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090635 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.738 local terms energy: -195.110968 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.189821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189821 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -175.225 Base-Backbone interact. energy: -1.791 local terms energy: -190.133010 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -43.194 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -499.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250502 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.571 local terms energy: -166.806859 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -27.595 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -331.445564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445564 (E_RNA) where: Base-Base interactions energy: -192.327 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.721 local terms energy: -138.397065 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -16.696 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: 405 Temperature: 1.300000 Total energy: -288.047117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.047117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.047117 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -80.140 Base-Backbone interact. energy: 0.690 local terms energy: -136.326108 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -2.215 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -201.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266963 (E_RNA) where: Base-Base interactions energy: -70.496 where: short stacking energy: -54.567 Base-Backbone interact. energy: -2.198 local terms energy: -128.573442 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -760.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.976008 (E_RNA) where: Base-Base interactions energy: -522.084 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.860 local terms energy: -238.032027 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -36.034 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -686.559674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.559674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.559674 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.444 local terms energy: -207.916514 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -43.638 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -725.908624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.908624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.908624 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -201.378 Base-Backbone interact. energy: 1.213 local terms energy: -218.142788 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -648.855351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.855351 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -188.483 Base-Backbone interact. energy: 1.222 local terms energy: -203.849708 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -570.403080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403080 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -180.300 Base-Backbone interact. energy: 0.901 local terms energy: -177.762069 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -557.437808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437808 (E_RNA) where: Base-Base interactions energy: -362.981 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.844 local terms energy: -193.613029 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -479.415441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.415441 (E_RNA) where: Base-Base interactions energy: -298.616 where: short stacking energy: -139.539 Base-Backbone interact. energy: -2.355 local terms energy: -178.444490 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -323.622022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.622022 (E_RNA) where: Base-Base interactions energy: -179.048 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.656 local terms energy: -143.918065 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -305.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874906 (E_RNA) where: Base-Base interactions energy: -185.467 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.592 local terms energy: -119.815656 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -12.156 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -229.965639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965639 (E_RNA) where: Base-Base interactions energy: -114.307 where: short stacking energy: -54.931 Base-Backbone interact. energy: 0.764 local terms energy: -116.422748 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -773.907617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.907617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.907617 (E_RNA) where: Base-Base interactions energy: -533.543 where: short stacking energy: -223.492 Base-Backbone interact. energy: -2.070 local terms energy: -238.294709 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -70.557 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -723.846650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.846650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.846650 (E_RNA) where: Base-Base interactions energy: -509.712 where: short stacking energy: -196.233 Base-Backbone interact. energy: 0.022 local terms energy: -214.156988 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -663.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.527165 (E_RNA) where: Base-Base interactions energy: -454.655 where: short stacking energy: -175.597 Base-Backbone interact. energy: -3.912 local terms energy: -204.960570 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -47.697 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -667.773687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.773687 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -200.987 Base-Backbone interact. energy: -0.289 local terms energy: -212.542512 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -53.281 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -565.163253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163253 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -168.538 Base-Backbone interact. energy: -1.709 local terms energy: -186.458765 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -563.332063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332063 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -168.971 Base-Backbone interact. energy: -1.195 local terms energy: -179.308222 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -25.807 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -520.191341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.191341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191341 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -151.127 Base-Backbone interact. energy: -1.276 local terms energy: -176.891344 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -343.553733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553733 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -99.844 Base-Backbone interact. energy: 2.817 local terms energy: -154.803413 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -10.509 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -294.385553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.385553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.385553 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -83.045 Base-Backbone interact. energy: -1.100 local terms energy: -143.222444 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -205.160034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.160034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.160034 (E_RNA) where: Base-Base interactions energy: -83.002 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.918 local terms energy: -121.240594 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -1.939 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: 408 Temperature: 0.900000 Total energy: -776.341491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.341491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.341491 (E_RNA) where: Base-Base interactions energy: -527.580 where: short stacking energy: -223.378 Base-Backbone interact. energy: -2.571 local terms energy: -246.190544 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -69.262 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -730.739000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.739000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.739000 (E_RNA) where: Base-Base interactions energy: -510.575 where: short stacking energy: -200.516 Base-Backbone interact. energy: -2.335 local terms energy: -217.828965 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -668.949366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.949366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.949366 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -200.731 Base-Backbone interact. energy: -1.176 local terms energy: -228.034902 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -63.169 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -648.539231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.539231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.539231 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -188.459 Base-Backbone interact. energy: 3.849 local terms energy: -200.157995 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -594.237031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237031 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -173.859 Base-Backbone interact. energy: -2.210 local terms energy: -194.268151 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -42.877 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -552.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.019397 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.494 local terms energy: -189.732208 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -33.325 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -506.089348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089348 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.190 local terms energy: -169.833049 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.035 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -312.251360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.251360 (E_RNA) where: Base-Base interactions energy: -179.476 where: short stacking energy: -81.843 Base-Backbone interact. energy: -1.779 local terms energy: -130.996330 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -12.296 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -222.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304477 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.782 local terms energy: -127.196582 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.466 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -256.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.373995 (E_RNA) where: Base-Base interactions energy: -123.461 where: short stacking energy: -74.661 Base-Backbone interact. energy: 0.285 local terms energy: -133.197493 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -762.976245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.976245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.976245 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -223.725 Base-Backbone interact. energy: -1.760 local terms energy: -237.938827 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -67.779 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -754.995848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.995848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.995848 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -214.794 Base-Backbone interact. energy: 2.663 local terms energy: -237.855496 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -649.700370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.700370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.700370 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -188.087 Base-Backbone interact. energy: -0.761 local terms energy: -203.080279 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -50.453 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -659.633391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.633391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.633391 (E_RNA) where: Base-Base interactions energy: -452.106 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.316 local terms energy: -207.210953 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.839662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839662 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -162.851 Base-Backbone interact. energy: -1.883 local terms energy: -182.670565 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -558.201716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201716 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -158.246 Base-Backbone interact. energy: 0.354 local terms energy: -194.314255 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -30.680 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -497.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897605 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -132.600 Base-Backbone interact. energy: -1.636 local terms energy: -180.399007 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -33.798 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -321.612059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.612059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.612059 (E_RNA) where: Base-Base interactions energy: -174.447 where: short stacking energy: -105.943 Base-Backbone interact. energy: 0.719 local terms energy: -147.884676 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -208.546605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546605 (E_RNA) where: Base-Base interactions energy: -100.505 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.545 local terms energy: -107.496559 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -192.303968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.303968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.303968 (E_RNA) where: Base-Base interactions energy: -65.517 where: short stacking energy: -49.135 Base-Backbone interact. energy: -0.983 local terms energy: -125.803505 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -773.733995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.733995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.733995 (E_RNA) where: Base-Base interactions energy: -535.188 where: short stacking energy: -227.882 Base-Backbone interact. energy: -0.220 local terms energy: -238.325785 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -68.927 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -740.368068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.368068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.368068 (E_RNA) where: Base-Base interactions energy: -525.791 where: short stacking energy: -213.480 Base-Backbone interact. energy: 3.406 local terms energy: -217.982588 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -653.569916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.569916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.569916 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -189.739 Base-Backbone interact. energy: -2.295 local terms energy: -206.147300 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -47.517 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -654.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.433254 (E_RNA) where: Base-Base interactions energy: -453.992 where: short stacking energy: -169.747 Base-Backbone interact. energy: -2.206 local terms energy: -198.234888 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -564.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.065521 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -148.171 Base-Backbone interact. energy: 2.953 local terms energy: -196.156269 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -36.093 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -549.808883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808883 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.196 local terms energy: -193.199530 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.431 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -492.151057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.151057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151057 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.802 local terms energy: -181.183720 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.128 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -305.056929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056929 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.649 local terms energy: -153.833258 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -209.600616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.600616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.600616 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.321 local terms energy: -142.032398 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -200.641888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.641888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.641888 (E_RNA) where: Base-Base interactions energy: -75.507 where: short stacking energy: -63.865 Base-Backbone interact. energy: 0.022 local terms energy: -125.157358 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: 6.359 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -767.480949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.480949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.480949 (E_RNA) where: Base-Base interactions energy: -518.394 where: short stacking energy: -233.926 Base-Backbone interact. energy: -1.753 local terms energy: -247.334145 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -753.132084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.132084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.132084 (E_RNA) where: Base-Base interactions energy: -528.454 where: short stacking energy: -211.865 Base-Backbone interact. energy: -1.253 local terms energy: -223.425304 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.435 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -649.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.732507 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.300 local terms energy: -205.024216 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -658.621036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.621036 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -188.745 Base-Backbone interact. energy: -1.441 local terms energy: -211.713568 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989904 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.299 local terms energy: -200.520580 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -554.126125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126125 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -169.098 Base-Backbone interact. energy: 0.562 local terms energy: -186.592251 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -469.918676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918676 (E_RNA) where: Base-Base interactions energy: -313.607 where: short stacking energy: -121.963 Base-Backbone interact. energy: -1.769 local terms energy: -154.542520 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -24.546 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: 411 Temperature: 1.250000 Total energy: -313.247044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.247044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.247044 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -101.803 Base-Backbone interact. energy: -2.307 local terms energy: -145.981177 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -208.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701004 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.492 local terms energy: -123.823032 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -183.494891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.494891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.494891 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -36.332 Base-Backbone interact. energy: -1.958 local terms energy: -138.932145 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: 8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -747.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.237764 (E_RNA) where: Base-Base interactions energy: -512.677 where: short stacking energy: -203.311 Base-Backbone interact. energy: -1.900 local terms energy: -232.660753 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -63.771 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -755.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.580110 (E_RNA) where: Base-Base interactions energy: -514.839 where: short stacking energy: -220.216 Base-Backbone interact. energy: -2.173 local terms energy: -238.569030 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -69.066 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -678.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.261792 (E_RNA) where: Base-Base interactions energy: -465.643 where: short stacking energy: -187.751 Base-Backbone interact. energy: 0.011 local terms energy: -212.629848 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -48.457 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -639.537977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.537977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.537977 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -190.810 Base-Backbone interact. energy: -0.323 local terms energy: -195.141592 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -548.528708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528708 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.388 local terms energy: -179.183487 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -33.598 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -531.514152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.514152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514152 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.513 local terms energy: -174.883380 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -18.376 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -507.336014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336014 (E_RNA) where: Base-Base interactions energy: -339.543 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.776 local terms energy: -167.016805 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.873 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: 412 Temperature: 1.250000 Total energy: -327.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.161044 (E_RNA) where: Base-Base interactions energy: -186.071 where: short stacking energy: -105.073 Base-Backbone interact. energy: 0.943 local terms energy: -142.033585 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -196.809540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.809540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809540 (E_RNA) where: Base-Base interactions energy: -81.462 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.676 local terms energy: -114.672204 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -195.580175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580175 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.895 local terms energy: -118.264031 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -758.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.269162 (E_RNA) where: Base-Base interactions energy: -531.919 where: short stacking energy: -212.640 Base-Backbone interact. energy: 2.089 local terms energy: -228.439505 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -749.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.787418 (E_RNA) where: Base-Base interactions energy: -519.517 where: short stacking energy: -224.352 Base-Backbone interact. energy: -1.818 local terms energy: -228.452492 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -62.492 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -674.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.766145 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -184.740 Base-Backbone interact. energy: -2.284 local terms energy: -204.175119 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -48.520 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -627.576621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.576621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.576621 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -185.367 Base-Backbone interact. energy: 1.363 local terms energy: -199.668443 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -49.663 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -614.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.169383 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -181.022 Base-Backbone interact. energy: -0.649 local terms energy: -205.796975 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -540.370099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370099 (E_RNA) where: Base-Base interactions energy: -345.171 where: short stacking energy: -146.559 Base-Backbone interact. energy: 1.008 local terms energy: -196.207309 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -479.056806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056806 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.123 local terms energy: -175.095503 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -304.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.253795 (E_RNA) where: Base-Base interactions energy: -167.969 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.652 local terms energy: -135.633281 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -207.039358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.039358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.039358 (E_RNA) where: Base-Base interactions energy: -77.706 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.696 local terms energy: -128.637541 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -181.913589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913589 (E_RNA) where: Base-Base interactions energy: -57.373 where: short stacking energy: -56.439 Base-Backbone interact. energy: 2.533 local terms energy: -127.072909 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -765.544390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.544390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.544390 (E_RNA) where: Base-Base interactions energy: -528.753 where: short stacking energy: -221.295 Base-Backbone interact. energy: -1.858 local terms energy: -234.933311 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -63.697 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -734.694708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.694708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.694708 (E_RNA) where: Base-Base interactions energy: -513.749 where: short stacking energy: -202.714 Base-Backbone interact. energy: -0.349 local terms energy: -220.596690 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -61.911 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -657.619647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.619647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.619647 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -189.901 Base-Backbone interact. energy: -2.518 local terms energy: -220.022921 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.245 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: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -675.432518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.432518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.432518 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -189.827 Base-Backbone interact. energy: -0.859 local terms energy: -201.786753 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -602.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120304 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -163.554 Base-Backbone interact. energy: 0.053 local terms energy: -210.096761 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -539.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733798 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -156.495 Base-Backbone interact. energy: 0.756 local terms energy: -179.690130 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -30.344 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -465.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.742251 (E_RNA) where: Base-Base interactions energy: -297.815 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.833 local terms energy: -167.094346 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -318.401404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401404 (E_RNA) where: Base-Base interactions energy: -172.957 where: short stacking energy: -97.630 Base-Backbone interact. energy: 0.146 local terms energy: -145.590469 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -20.142 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -206.840607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840607 (E_RNA) where: Base-Base interactions energy: -74.613 where: short stacking energy: -65.592 Base-Backbone interact. energy: -0.345 local terms energy: -131.882013 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: 1.358 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: 414 Temperature: 1.350000 Total energy: -213.661251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.661251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.661251 (E_RNA) where: Base-Base interactions energy: -92.780 where: short stacking energy: -79.060 Base-Backbone interact. energy: 3.193 local terms energy: -124.074348 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -767.455487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.455487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.455487 (E_RNA) where: Base-Base interactions energy: -521.993 where: short stacking energy: -226.179 Base-Backbone interact. energy: -3.963 local terms energy: -241.500197 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -38.180 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -729.638807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.638807 (E_RNA) where: Base-Base interactions energy: -509.776 where: short stacking energy: -209.280 Base-Backbone interact. energy: -0.939 local terms energy: -218.923645 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -35.128 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -648.708212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.708212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.708212 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -187.600 Base-Backbone interact. energy: -0.633 local terms energy: -225.560471 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -668.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.741982 (E_RNA) where: Base-Base interactions energy: -471.741 where: short stacking energy: -185.562 Base-Backbone interact. energy: -1.003 local terms energy: -195.997556 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -609.690460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.690460 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.206 local terms energy: -196.598787 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -32.032 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -500.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.936757 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.752 local terms energy: -167.752505 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -25.447 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -490.221547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221547 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.424 local terms energy: -162.123504 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -311.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907896 (E_RNA) where: Base-Base interactions energy: -170.630 where: short stacking energy: -99.368 Base-Backbone interact. energy: -1.917 local terms energy: -139.361397 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -224.419013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.419013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.419013 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -63.337 Base-Backbone interact. energy: 0.924 local terms energy: -135.918607 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -185.187696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.187696 (E_RNA) where: Base-Base interactions energy: -74.794 where: short stacking energy: -43.979 Base-Backbone interact. energy: -1.630 local terms energy: -108.764231 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 7.376 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -769.182680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.182680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.182680 (E_RNA) where: Base-Base interactions energy: -548.041 where: short stacking energy: -231.180 Base-Backbone interact. energy: -0.249 local terms energy: -220.892413 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -64.499 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -753.124578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124578 (E_RNA) where: Base-Base interactions energy: -523.862 where: short stacking energy: -221.756 Base-Backbone interact. energy: -0.095 local terms energy: -229.168252 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -68.423 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -680.834122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.834122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.834122 (E_RNA) where: Base-Base interactions energy: -466.886 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.514 local terms energy: -213.434124 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -615.462406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.462406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.462406 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -179.560 Base-Backbone interact. energy: -0.502 local terms energy: -209.442944 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -601.141147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141147 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -176.328 Base-Backbone interact. energy: -1.283 local terms energy: -194.783525 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -522.790626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.790626 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -154.748 Base-Backbone interact. energy: 1.979 local terms energy: -179.959547 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -41.893 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -480.536821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.536821 (E_RNA) where: Base-Base interactions energy: -313.489 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.687 local terms energy: -167.734535 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -347.956394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.956394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.956394 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -97.518 Base-Backbone interact. energy: -2.014 local terms energy: -139.118613 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -225.526737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.526737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.526737 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.262 local terms energy: -137.680132 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: 2.051 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -183.903549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.903549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.903549 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -44.558 Base-Backbone interact. energy: 1.521 local terms energy: -107.475400 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 6.734 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -767.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.273996 (E_RNA) where: Base-Base interactions energy: -530.532 where: short stacking energy: -231.188 Base-Backbone interact. energy: -0.203 local terms energy: -236.539834 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -34.757 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -738.101439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.101439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.101439 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -215.244 Base-Backbone interact. energy: -1.167 local terms energy: -219.139409 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.776 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -653.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.188612 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -178.473 Base-Backbone interact. energy: -1.040 local terms energy: -203.416536 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -626.721752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.721752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.721752 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -185.017 Base-Backbone interact. energy: -0.286 local terms energy: -221.497470 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -55.090 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569112 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.223 local terms energy: -175.219255 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -27.790 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -524.928399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928399 (E_RNA) where: Base-Base interactions energy: -340.736 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.820 local terms energy: -183.372259 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -543.397414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397414 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.174 local terms energy: -180.897547 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -391.260826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.260826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.260826 (E_RNA) where: Base-Base interactions energy: -235.168 where: short stacking energy: -125.762 Base-Backbone interact. energy: 0.472 local terms energy: -156.564441 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.475 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -217.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297215 (E_RNA) where: Base-Base interactions energy: -101.816 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.385 local terms energy: -115.096346 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -1.480 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -199.217257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.217257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.217257 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -73.206 Base-Backbone interact. energy: 0.402 local terms energy: -114.432828 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -751.126325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.126325 (E_RNA) where: Base-Base interactions energy: -529.026 where: short stacking energy: -213.211 Base-Backbone interact. energy: 5.813 local terms energy: -227.913497 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -733.159383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.159383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.159383 (E_RNA) where: Base-Base interactions energy: -497.483 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.726 local terms energy: -234.949818 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -68.333 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -637.088854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.088854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.088854 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -200.005 Base-Backbone interact. energy: -0.606 local terms energy: -230.376279 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -35.943 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -656.736305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.736305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.736305 (E_RNA) where: Base-Base interactions energy: -446.585 where: short stacking energy: -179.731 Base-Backbone interact. energy: 0.696 local terms energy: -210.847304 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -578.712914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712914 (E_RNA) where: Base-Base interactions energy: -392.236 where: short stacking energy: -174.113 Base-Backbone interact. energy: 0.069 local terms energy: -186.545319 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -503.529409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529409 (E_RNA) where: Base-Base interactions energy: -318.578 where: short stacking energy: -131.045 Base-Backbone interact. energy: -0.534 local terms energy: -184.417474 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -521.023427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023427 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.796 local terms energy: -169.349076 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -20.344 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -371.856541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.856541 (E_RNA) where: Base-Base interactions energy: -215.403 where: short stacking energy: -111.683 Base-Backbone interact. energy: -1.754 local terms energy: -154.699243 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -218.077837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.077837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.077837 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -68.160 Base-Backbone interact. energy: 1.545 local terms energy: -121.193513 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -176.915725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.915725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.915725 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -44.961 Base-Backbone interact. energy: 3.658 local terms energy: -117.436766 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: 10.256 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -754.497995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.497995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.497995 (E_RNA) where: Base-Base interactions energy: -527.977 where: short stacking energy: -219.943 Base-Backbone interact. energy: -0.408 local terms energy: -226.113648 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -63.464 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -753.148093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.148093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.148093 (E_RNA) where: Base-Base interactions energy: -509.517 where: short stacking energy: -222.458 Base-Backbone interact. energy: -0.200 local terms energy: -243.431475 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -70.454 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -647.061365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.061365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.061365 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -212.193 Base-Backbone interact. energy: -0.930 local terms energy: -221.263282 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -638.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.205513 (E_RNA) where: Base-Base interactions energy: -449.587 where: short stacking energy: -187.342 Base-Backbone interact. energy: -1.013 local terms energy: -187.604778 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.338884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338884 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -164.059 Base-Backbone interact. energy: -1.291 local terms energy: -203.359153 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -47.084 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -509.212915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212915 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.955 local terms energy: -187.115011 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -497.703785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703785 (E_RNA) where: Base-Base interactions energy: -330.078 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.226 local terms energy: -167.400231 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -23.334 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -354.402190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.402190 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -109.479 Base-Backbone interact. energy: 1.063 local terms energy: -148.055213 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -234.125197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.125197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125197 (E_RNA) where: Base-Base interactions energy: -115.663 where: short stacking energy: -73.873 Base-Backbone interact. energy: 0.586 local terms energy: -119.048570 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -178.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.901973 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.643 local terms energy: -133.674323 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: 8.912 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -753.429536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.429536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.429536 (E_RNA) where: Base-Base interactions energy: -525.923 where: short stacking energy: -197.989 Base-Backbone interact. energy: 0.744 local terms energy: -228.250559 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -739.475643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.475643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.475643 (E_RNA) where: Base-Base interactions energy: -501.877 where: short stacking energy: -220.645 Base-Backbone interact. energy: -0.312 local terms energy: -237.286872 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -69.197 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -650.665409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665409 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -181.507 Base-Backbone interact. energy: -0.503 local terms energy: -213.924163 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -625.211222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.211222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.211222 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -196.203 Base-Backbone interact. energy: -0.205 local terms energy: -208.289104 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -59.592 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -546.542026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542026 (E_RNA) where: Base-Base interactions energy: -362.533 where: short stacking energy: -156.146 Base-Backbone interact. energy: -1.200 local terms energy: -182.808858 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -590.792071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792071 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.086 local terms energy: -190.992074 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -42.252 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192057 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.314 local terms energy: -172.756452 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -28.413 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -334.751402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.751402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.751402 (E_RNA) where: Base-Base interactions energy: -190.524 where: short stacking energy: -102.519 Base-Backbone interact. energy: -3.008 local terms energy: -141.219013 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -15.933 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: 420 Temperature: 1.300000 Total energy: -310.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.324090 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -96.064 Base-Backbone interact. energy: 0.953 local terms energy: -136.959668 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -12.760 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -193.579887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.579887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.579887 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -56.670 Base-Backbone interact. energy: -1.154 local terms energy: -126.233552 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -0.570 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -741.235359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.235359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.235359 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -208.870 Base-Backbone interact. energy: -1.071 local terms energy: -231.847784 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -733.846247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.846247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.846247 (E_RNA) where: Base-Base interactions energy: -510.267 where: short stacking energy: -217.743 Base-Backbone interact. energy: -0.550 local terms energy: -223.029219 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -65.287 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -699.403034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.403034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.403034 (E_RNA) where: Base-Base interactions energy: -473.960 where: short stacking energy: -201.911 Base-Backbone interact. energy: -1.783 local terms energy: -223.660603 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.330 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -618.210506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210506 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.194 local terms energy: -201.621213 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -50.886 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: 421 Temperature: 1.100000 Total energy: -535.987288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987288 (E_RNA) where: Base-Base interactions energy: -373.915 where: short stacking energy: -160.221 Base-Backbone interact. energy: 0.771 local terms energy: -162.843083 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -601.389536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389536 (E_RNA) where: Base-Base interactions energy: -396.762 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.495 local terms energy: -204.132820 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -512.744801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.744801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744801 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -143.956 Base-Backbone interact. energy: 1.453 local terms energy: -174.182377 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -355.981699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.981699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.981699 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.559 local terms energy: -145.301131 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -325.205147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.205147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.205147 (E_RNA) where: Base-Base interactions energy: -167.762 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.732 local terms energy: -156.711205 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -182.775874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.775874 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.298 local terms energy: -125.461789 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: 11.235 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: 422 Temperature: 0.900000 Total energy: -750.872250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.872250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.872250 (E_RNA) where: Base-Base interactions energy: -519.213 where: short stacking energy: -231.418 Base-Backbone interact. energy: -1.277 local terms energy: -230.382450 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -729.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.235388 (E_RNA) where: Base-Base interactions energy: -503.688 where: short stacking energy: -196.761 Base-Backbone interact. energy: -2.164 local terms energy: -223.383394 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -59.274 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -682.994864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.994864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.994864 (E_RNA) where: Base-Base interactions energy: -460.085 where: short stacking energy: -194.815 Base-Backbone interact. energy: -0.393 local terms energy: -222.516961 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -617.704488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.704488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704488 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -188.371 Base-Backbone interact. energy: -1.393 local terms energy: -206.345335 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -619.492560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.492560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.492560 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.690 local terms energy: -200.365518 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -524.079884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079884 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -142.019 Base-Backbone interact. energy: 0.986 local terms energy: -191.668857 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -28.518 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -513.956326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956326 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.985 local terms energy: -182.243653 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -350.885758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.885758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.885758 (E_RNA) where: Base-Base interactions energy: -196.896 where: short stacking energy: -95.228 Base-Backbone interact. energy: -1.009 local terms energy: -152.980030 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -361.012096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.012096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012096 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -107.120 Base-Backbone interact. energy: -1.198 local terms energy: -143.693061 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -195.255584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.255584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255584 (E_RNA) where: Base-Base interactions energy: -79.607 where: short stacking energy: -56.959 Base-Backbone interact. energy: -2.628 local terms energy: -113.020712 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: 9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -779.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.227563 (E_RNA) where: Base-Base interactions energy: -544.083 where: short stacking energy: -236.060 Base-Backbone interact. energy: 2.004 local terms energy: -237.148167 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -74.018 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -735.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.356556 (E_RNA) where: Base-Base interactions energy: -501.875 where: short stacking energy: -216.419 Base-Backbone interact. energy: 0.881 local terms energy: -234.361969 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -59.767 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -683.661771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.661771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.661771 (E_RNA) where: Base-Base interactions energy: -467.428 where: short stacking energy: -218.030 Base-Backbone interact. energy: -0.186 local terms energy: -216.047844 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -605.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259953 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.913 local terms energy: -198.082535 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.400717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.400717 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -175.388 Base-Backbone interact. energy: -1.026 local terms energy: -195.514657 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -527.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.355837 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -149.421 Base-Backbone interact. energy: 0.012 local terms energy: -180.482267 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -31.785 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -456.077292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.077292 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.260 local terms energy: -150.514232 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -350.820771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.820771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.820771 (E_RNA) where: Base-Base interactions energy: -193.744 where: short stacking energy: -93.342 Base-Backbone interact. energy: -1.675 local terms energy: -155.402271 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -331.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.355416 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -100.365 Base-Backbone interact. energy: -1.226 local terms energy: -143.624908 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.948 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -194.405958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.405958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.405958 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -56.655 Base-Backbone interact. energy: 0.495 local terms energy: -133.457715 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: 3.098 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: 424 Temperature: 0.900000 Total energy: -750.363136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.363136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.363136 (E_RNA) where: Base-Base interactions energy: -514.579 where: short stacking energy: -220.249 Base-Backbone interact. energy: -1.477 local terms energy: -234.307419 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -743.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.114232 (E_RNA) where: Base-Base interactions energy: -516.113 where: short stacking energy: -211.881 Base-Backbone interact. energy: -0.537 local terms energy: -226.464306 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -670.923793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.923793 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.968 local terms energy: -219.010147 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -642.373388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.373388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373388 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -190.266 Base-Backbone interact. energy: -0.316 local terms energy: -195.857093 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.043 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -539.144008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144008 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -153.475 Base-Backbone interact. energy: 0.223 local terms energy: -174.814015 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -37.249 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -493.873937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873937 (E_RNA) where: Base-Base interactions energy: -299.836 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.151 local terms energy: -193.886864 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -34.107 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -363.539029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539029 (E_RNA) where: Base-Base interactions energy: -207.868 where: short stacking energy: -99.388 Base-Backbone interact. energy: -1.122 local terms energy: -154.548872 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -430.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268833 (E_RNA) where: Base-Base interactions energy: -271.359 where: short stacking energy: -128.981 Base-Backbone interact. energy: -1.562 local terms energy: -157.347397 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -311.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342964 (E_RNA) where: Base-Base interactions energy: -170.056 where: short stacking energy: -77.096 Base-Backbone interact. energy: -1.047 local terms energy: -140.239414 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -197.051155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.051155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.051155 (E_RNA) where: Base-Base interactions energy: -60.521 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.507 local terms energy: -136.023269 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -751.277810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.277810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.277810 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -220.643 Base-Backbone interact. energy: 0.678 local terms energy: -238.507898 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -720.808858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.808858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.808858 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -194.881 Base-Backbone interact. energy: -2.895 local terms energy: -217.470916 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -689.220391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.220391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.220391 (E_RNA) where: Base-Base interactions energy: -480.042 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.687 local terms energy: -208.491921 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -605.669119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.669119 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.210 local terms energy: -197.247880 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340106 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.420 local terms energy: -194.149788 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -547.195209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.195209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195209 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.410 local terms energy: -183.735702 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -390.503174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.503174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.503174 (E_RNA) where: Base-Base interactions energy: -236.039 where: short stacking energy: -124.514 Base-Backbone interact. energy: 5.382 local terms energy: -159.846900 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -415.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.452256 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.713 local terms energy: -162.905965 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -320.278109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.278109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.278109 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -95.333 Base-Backbone interact. energy: 0.310 local terms energy: -126.155084 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -204.230603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.230603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.230603 (E_RNA) where: Base-Base interactions energy: -76.610 where: short stacking energy: -60.109 Base-Backbone interact. energy: -0.004 local terms energy: -127.616155 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -743.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.380938 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -210.902 Base-Backbone interact. energy: -2.611 local terms energy: -220.888915 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -33.732 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -735.681342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.681342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.681342 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -224.060 Base-Backbone interact. energy: -0.442 local terms energy: -223.151230 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -64.088 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: 426 Temperature: 1.000000 Total energy: -666.499641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.499641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.499641 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -205.083 Base-Backbone interact. energy: -0.662 local terms energy: -221.287058 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -59.208 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -667.772191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.772191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.772191 (E_RNA) where: Base-Base interactions energy: -458.902 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.225 local terms energy: -208.645465 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -570.911326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911326 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.747 local terms energy: -192.973498 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -507.150276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.150276 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.413 local terms energy: -177.245368 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -31.266 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -432.738569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738569 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -110.599 Base-Backbone interact. energy: 1.532 local terms energy: -177.664235 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -21.897 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -398.179205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.179205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.179205 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -124.269 Base-Backbone interact. energy: -1.204 local terms energy: -150.718426 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -329.818909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818909 (E_RNA) where: Base-Base interactions energy: -182.853 where: short stacking energy: -92.842 Base-Backbone interact. energy: 0.343 local terms energy: -147.308402 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -11.805 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -188.105183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.105183 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.805 local terms energy: -116.932287 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -738.664278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.664278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.664278 (E_RNA) where: Base-Base interactions energy: -513.675 where: short stacking energy: -220.363 Base-Backbone interact. energy: -0.975 local terms energy: -224.013961 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -719.235979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.235979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.235979 (E_RNA) where: Base-Base interactions energy: -502.619 where: short stacking energy: -204.753 Base-Backbone interact. energy: 0.560 local terms energy: -217.177127 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -59.455 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -659.419538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.419538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.419538 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -198.348 Base-Backbone interact. energy: -0.245 local terms energy: -221.028600 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -62.485 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -653.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.539530 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -187.214 Base-Backbone interact. energy: 0.089 local terms energy: -199.606671 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.103 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -554.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433439 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -171.487 Base-Backbone interact. energy: 0.538 local terms energy: -192.183199 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -538.581553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.581553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581553 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.300 local terms energy: -177.961836 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -471.043292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043292 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.722 local terms energy: -154.378968 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -21.155 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -374.934838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.934838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.934838 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.943 local terms energy: -149.821141 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -319.120006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120006 (E_RNA) where: Base-Base interactions energy: -173.025 where: short stacking energy: -93.555 Base-Backbone interact. energy: 2.764 local terms energy: -148.858676 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -215.291971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.291971 (E_RNA) where: Base-Base interactions energy: -84.397 where: short stacking energy: -68.460 Base-Backbone interact. energy: -0.945 local terms energy: -129.949820 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -739.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.569256 (E_RNA) where: Base-Base interactions energy: -507.688 where: short stacking energy: -215.167 Base-Backbone interact. energy: -0.538 local terms energy: -231.343294 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -62.785 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -713.205591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.205591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.205591 (E_RNA) where: Base-Base interactions energy: -502.705 where: short stacking energy: -200.175 Base-Backbone interact. energy: 0.586 local terms energy: -211.086936 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -29.398 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -661.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.005309 (E_RNA) where: Base-Base interactions energy: -453.413 where: short stacking energy: -199.944 Base-Backbone interact. energy: -0.698 local terms energy: -206.893969 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -53.570 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -646.251746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.251746 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.780 local terms energy: -218.422257 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -543.905893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905893 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.149 local terms energy: -189.048270 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -541.702773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702773 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -137.249 Base-Backbone interact. energy: -1.239 local terms energy: -173.811673 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -488.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975617 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -116.646 Base-Backbone interact. energy: -1.628 local terms energy: -171.118729 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -20.798 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -386.272491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.272491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.272491 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.232 local terms energy: -168.952078 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -307.108047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.108047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.108047 (E_RNA) where: Base-Base interactions energy: -178.717 where: short stacking energy: -86.916 Base-Backbone interact. energy: 5.391 local terms energy: -133.782009 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -7.741 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -189.558218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.558218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.558218 (E_RNA) where: Base-Base interactions energy: -74.272 where: short stacking energy: -48.631 Base-Backbone interact. energy: -1.146 local terms energy: -114.139760 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -757.015618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.015618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.015618 (E_RNA) where: Base-Base interactions energy: -522.301 where: short stacking energy: -224.609 Base-Backbone interact. energy: 0.184 local terms energy: -234.899137 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -63.514 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -707.212298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.212298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.212298 (E_RNA) where: Base-Base interactions energy: -496.988 where: short stacking energy: -188.204 Base-Backbone interact. energy: -1.233 local terms energy: -208.991240 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -56.562 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: 429 Temperature: 1.000000 Total energy: -659.720988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.720988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.720988 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -195.625 Base-Backbone interact. energy: -1.288 local terms energy: -207.347188 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -635.677610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.677610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.677610 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -176.162 Base-Backbone interact. energy: 2.363 local terms energy: -193.223667 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -561.331551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331551 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.269 local terms energy: -185.054911 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -537.833460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.833460 (E_RNA) where: Base-Base interactions energy: -356.341 where: short stacking energy: -165.212 Base-Backbone interact. energy: 0.037 local terms energy: -181.529149 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -30.374 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -492.836473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.836473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.836473 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -122.119 Base-Backbone interact. energy: 0.877 local terms energy: -168.141987 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -30.364 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: 429 Temperature: 1.250000 Total energy: -396.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378985 (E_RNA) where: Base-Base interactions energy: -245.658 where: short stacking energy: -124.378 Base-Backbone interact. energy: -1.611 local terms energy: -149.110501 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -15.436 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -307.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.185219 (E_RNA) where: Base-Base interactions energy: -171.085 where: short stacking energy: -87.338 Base-Backbone interact. energy: 0.542 local terms energy: -136.642312 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -185.660435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.660435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.660435 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -36.905 Base-Backbone interact. energy: -1.639 local terms energy: -115.258442 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: 10.639 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -731.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.908942 (E_RNA) where: Base-Base interactions energy: -532.095 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.266 local terms energy: -199.548380 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -56.157 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -734.337440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.337440 (E_RNA) where: Base-Base interactions energy: -504.064 where: short stacking energy: -214.968 Base-Backbone interact. energy: -0.625 local terms energy: -229.648835 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -671.969457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.969457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.969457 (E_RNA) where: Base-Base interactions energy: -455.752 where: short stacking energy: -211.311 Base-Backbone interact. energy: -1.291 local terms energy: -214.927109 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -60.665 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -631.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.071396 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -177.335 Base-Backbone interact. energy: 0.295 local terms energy: -205.842411 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -564.411234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411234 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -162.757 Base-Backbone interact. energy: 0.301 local terms energy: -179.591448 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -538.178408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178408 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.251 local terms energy: -161.900029 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -505.553386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553386 (E_RNA) where: Base-Base interactions energy: -319.209 where: short stacking energy: -138.474 Base-Backbone interact. energy: 0.774 local terms energy: -187.118385 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -40.036 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -405.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.661944 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.065 local terms energy: -162.419513 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -18.483 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -306.678384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.678384 (E_RNA) where: Base-Base interactions energy: -176.600 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.976 local terms energy: -129.102469 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -7.732 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -197.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.301273 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -41.657 Base-Backbone interact. energy: -0.718 local terms energy: -139.646665 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -4.413 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -744.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.436494 (E_RNA) where: Base-Base interactions energy: -525.369 where: short stacking energy: -217.316 Base-Backbone interact. energy: 0.910 local terms energy: -219.977270 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -740.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.881908 (E_RNA) where: Base-Base interactions energy: -497.356 where: short stacking energy: -207.519 Base-Backbone interact. energy: -1.433 local terms energy: -242.093354 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -62.591 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -659.482306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.482306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.482306 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -196.869 Base-Backbone interact. energy: 1.128 local terms energy: -227.698317 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -58.249 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -661.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.332152 (E_RNA) where: Base-Base interactions energy: -450.852 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.442 local terms energy: -210.037894 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -554.282142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282142 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -147.290 Base-Backbone interact. energy: 0.973 local terms energy: -187.809684 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -41.277 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -528.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.019467 (E_RNA) where: Base-Base interactions energy: -339.727 where: short stacking energy: -149.617 Base-Backbone interact. energy: 0.035 local terms energy: -188.327025 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -510.546340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.546340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.546340 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -135.936 Base-Backbone interact. energy: 0.325 local terms energy: -171.611815 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -29.465 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -384.833172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.833172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833172 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -116.616 Base-Backbone interact. energy: 0.416 local terms energy: -163.528211 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -25.165 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -289.992856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992856 (E_RNA) where: Base-Base interactions energy: -149.762 where: short stacking energy: -87.365 Base-Backbone interact. energy: -1.300 local terms energy: -138.930237 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -196.907579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.907579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.907579 (E_RNA) where: Base-Base interactions energy: -70.328 where: short stacking energy: -57.984 Base-Backbone interact. energy: 1.123 local terms energy: -127.702399 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -754.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.111738 (E_RNA) where: Base-Base interactions energy: -522.084 where: short stacking energy: -218.241 Base-Backbone interact. energy: 0.030 local terms energy: -232.057851 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -58.567 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -749.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.361237 (E_RNA) where: Base-Base interactions energy: -519.215 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.918 local terms energy: -229.228842 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -63.297 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -672.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.541566 (E_RNA) where: Base-Base interactions energy: -473.526 where: short stacking energy: -195.234 Base-Backbone interact. energy: -0.860 local terms energy: -198.156008 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -668.064825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.064825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.064825 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -196.044 Base-Backbone interact. energy: 0.197 local terms energy: -223.407850 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -567.674356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674356 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -176.490 Base-Backbone interact. energy: 0.768 local terms energy: -184.042258 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -515.913525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913525 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.257 local terms energy: -175.393200 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -512.155876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155876 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.197 local terms energy: -166.079573 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -366.721689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.721689 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -107.542 Base-Backbone interact. energy: 0.533 local terms energy: -155.480701 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -283.706546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.706546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.706546 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -75.129 Base-Backbone interact. energy: -1.104 local terms energy: -146.769373 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -9.220 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -189.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.639404 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.955 local terms energy: -106.009723 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: 6.616 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -740.171743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.171743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.171743 (E_RNA) where: Base-Base interactions energy: -515.112 where: short stacking energy: -205.464 Base-Backbone interact. energy: 0.334 local terms energy: -225.394225 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -731.066287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.066287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.066287 (E_RNA) where: Base-Base interactions energy: -501.951 where: short stacking energy: -203.292 Base-Backbone interact. energy: -0.066 local terms energy: -229.049548 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -655.956335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.956335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.956335 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.941 local terms energy: -215.019279 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -633.329094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.329094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.329094 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -192.941 Base-Backbone interact. energy: 1.035 local terms energy: -204.133084 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -57.995 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -570.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959410 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.621 local terms energy: -180.456663 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -538.948940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948940 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -140.348 Base-Backbone interact. energy: 1.327 local terms energy: -177.196351 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -32.926 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -502.166966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166966 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.885 local terms energy: -182.271415 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -385.875960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.875960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875960 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -106.830 Base-Backbone interact. energy: -1.552 local terms energy: -168.332423 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -20.817 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -236.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.343394 (E_RNA) where: Base-Base interactions energy: -107.887 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.257 local terms energy: -128.198553 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -213.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.672969 (E_RNA) where: Base-Base interactions energy: -81.878 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.440 local terms energy: -131.354891 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -7.548 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: 434 Temperature: 0.900000 Total energy: -765.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.563069 (E_RNA) where: Base-Base interactions energy: -518.880 where: short stacking energy: -228.011 Base-Backbone interact. energy: -0.961 local terms energy: -245.721488 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -67.015 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -743.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.299694 (E_RNA) where: Base-Base interactions energy: -510.876 where: short stacking energy: -204.189 Base-Backbone interact. energy: -1.428 local terms energy: -230.996529 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -37.188 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -652.129184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.129184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.129184 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -184.952 Base-Backbone interact. energy: -0.207 local terms energy: -208.723918 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -624.590701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.590701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.590701 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -154.799 Base-Backbone interact. energy: -1.682 local terms energy: -200.090468 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.666 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142832 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.716 local terms energy: -186.388285 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -46.335 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -578.939204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939204 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -177.012 Base-Backbone interact. energy: -0.471 local terms energy: -174.934200 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -462.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.535361 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.976 local terms energy: -169.146549 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -21.770 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: 434 Temperature: 1.250000 Total energy: -358.572631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.572631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.572631 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.624 local terms energy: -129.088196 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -244.704940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704940 (E_RNA) where: Base-Base interactions energy: -140.528 where: short stacking energy: -79.574 Base-Backbone interact. energy: -1.373 local terms energy: -102.803943 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -3.193 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -204.721711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721711 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.610 local terms energy: -131.305154 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -765.392714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.392714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.392714 (E_RNA) where: Base-Base interactions energy: -522.047 where: short stacking energy: -221.893 Base-Backbone interact. energy: -0.245 local terms energy: -243.100235 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -37.101 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -714.820469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.820469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.820469 (E_RNA) where: Base-Base interactions energy: -489.213 where: short stacking energy: -207.071 Base-Backbone interact. energy: -0.203 local terms energy: -225.404233 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -60.940 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: 435 Temperature: 1.000000 Total energy: -663.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.798243 (E_RNA) where: Base-Base interactions energy: -454.969 where: short stacking energy: -213.900 Base-Backbone interact. energy: -0.764 local terms energy: -208.065549 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -58.526 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -657.799232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.799232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.799232 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -189.710 Base-Backbone interact. energy: -0.068 local terms energy: -214.617176 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -599.602369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602369 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.341 local terms energy: -201.630467 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -538.178677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178677 (E_RNA) where: Base-Base interactions energy: -362.884 where: short stacking energy: -147.912 Base-Backbone interact. energy: 0.044 local terms energy: -175.337825 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -516.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.215252 (E_RNA) where: Base-Base interactions energy: -326.695 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.688 local terms energy: -188.832349 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -396.107182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.107182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.107182 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -117.761 Base-Backbone interact. energy: -1.116 local terms energy: -155.317246 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -317.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.742221 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -95.414 Base-Backbone interact. energy: -3.596 local terms energy: -132.647631 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -184.608823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.608823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.608823 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -56.483 Base-Backbone interact. energy: 0.923 local terms energy: -121.126848 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -761.253794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.253794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.253794 (E_RNA) where: Base-Base interactions energy: -519.450 where: short stacking energy: -226.896 Base-Backbone interact. energy: 2.055 local terms energy: -243.859087 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -67.429 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -725.513151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.513151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.513151 (E_RNA) where: Base-Base interactions energy: -497.622 where: short stacking energy: -198.646 Base-Backbone interact. energy: -0.808 local terms energy: -227.082637 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -35.029 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -647.639856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.639856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.639856 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -190.387 Base-Backbone interact. energy: -0.150 local terms energy: -212.522242 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -54.546 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -638.129671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.129671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.129671 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -176.119 Base-Backbone interact. energy: 1.807 local terms energy: -200.748997 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -33.254 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -569.228141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228141 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.534 local terms energy: -176.229230 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -520.030382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030382 (E_RNA) where: Base-Base interactions energy: -344.477 where: short stacking energy: -152.436 Base-Backbone interact. energy: -1.410 local terms energy: -174.144210 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -34.363 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -527.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900079 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -160.314 Base-Backbone interact. energy: 0.323 local terms energy: -184.187327 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -375.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.478019 (E_RNA) where: Base-Base interactions energy: -212.150 where: short stacking energy: -95.781 Base-Backbone interact. energy: 4.109 local terms energy: -167.437101 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -266.969129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.969129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969129 (E_RNA) where: Base-Base interactions energy: -121.251 where: short stacking energy: -59.538 Base-Backbone interact. energy: -0.234 local terms energy: -145.484858 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -0.485 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -175.825891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.825891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.825891 (E_RNA) where: Base-Base interactions energy: -61.429 where: short stacking energy: -46.154 Base-Backbone interact. energy: 4.546 local terms energy: -118.942449 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: 3.490 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -757.860558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.860558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.860558 (E_RNA) where: Base-Base interactions energy: -532.554 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.009 local terms energy: -224.297280 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -729.442479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.442479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.442479 (E_RNA) where: Base-Base interactions energy: -517.794 where: short stacking energy: -208.197 Base-Backbone interact. energy: 0.395 local terms energy: -212.043582 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -54.254 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -652.654657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.654657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.654657 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -194.723 Base-Backbone interact. energy: -1.945 local terms energy: -228.935180 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -60.857 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -635.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.433442 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.493 local terms energy: -194.803671 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -28.299 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -559.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691637 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.630 local terms energy: -181.651408 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -41.482 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: 437 Temperature: 1.150000 Total energy: -515.843900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843900 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -145.686 Base-Backbone interact. energy: 1.265 local terms energy: -174.911104 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -33.213 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: 437 Temperature: 1.200000 Total energy: -516.418935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418935 (E_RNA) where: Base-Base interactions energy: -342.124 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.393 local terms energy: -173.902116 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -377.380494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.380494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.380494 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.528 local terms energy: -159.245853 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -272.915089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.915089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.915089 (E_RNA) where: Base-Base interactions energy: -143.841 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.425 local terms energy: -128.648480 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -11.546 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -182.309273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.309273 (E_RNA) where: Base-Base interactions energy: -65.592 where: short stacking energy: -40.641 Base-Backbone interact. energy: 1.024 local terms energy: -117.741199 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -736.909317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.909317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.909317 (E_RNA) where: Base-Base interactions energy: -512.372 where: short stacking energy: -210.560 Base-Backbone interact. energy: -0.222 local terms energy: -224.315504 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -36.626 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -742.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.295766 (E_RNA) where: Base-Base interactions energy: -516.485 where: short stacking energy: -218.121 Base-Backbone interact. energy: -2.267 local terms energy: -223.543577 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -668.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.185074 (E_RNA) where: Base-Base interactions energy: -463.655 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.021 local terms energy: -204.508532 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -621.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866940 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -181.442 Base-Backbone interact. energy: 1.385 local terms energy: -217.929403 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -54.995 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -553.185822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185822 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -170.270 Base-Backbone interact. energy: 0.972 local terms energy: -182.637662 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -582.202825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202825 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -167.959 Base-Backbone interact. energy: -1.595 local terms energy: -202.814988 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -55.296 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -466.695067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.695067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.695067 (E_RNA) where: Base-Base interactions energy: -299.918 where: short stacking energy: -132.696 Base-Backbone interact. energy: -1.259 local terms energy: -165.518132 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -367.458494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.458494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.458494 (E_RNA) where: Base-Base interactions energy: -222.430 where: short stacking energy: -90.695 Base-Backbone interact. energy: -1.286 local terms energy: -143.742874 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -17.417 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -305.212976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.212976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.212976 (E_RNA) where: Base-Base interactions energy: -157.272 where: short stacking energy: -80.610 Base-Backbone interact. energy: -1.323 local terms energy: -146.617862 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -3.802 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -193.066009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.066009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.066009 (E_RNA) where: Base-Base interactions energy: -70.605 where: short stacking energy: -58.013 Base-Backbone interact. energy: 0.614 local terms energy: -123.075079 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -734.936637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.936637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.936637 (E_RNA) where: Base-Base interactions energy: -524.158 where: short stacking energy: -208.503 Base-Backbone interact. energy: -0.622 local terms energy: -210.156497 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -752.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.297510 (E_RNA) where: Base-Base interactions energy: -515.095 where: short stacking energy: -215.671 Base-Backbone interact. energy: -0.166 local terms energy: -237.036639 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -65.022 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -665.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.941368 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.919 local terms energy: -213.572755 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -623.899954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.899954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.899954 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -185.854 Base-Backbone interact. energy: -1.512 local terms energy: -203.798674 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.564 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -582.274403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274403 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.805 local terms energy: -195.999247 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -30.732 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: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -533.978418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978418 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -149.159 Base-Backbone interact. energy: -1.401 local terms energy: -178.175471 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -512.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922384 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -163.941 Base-Backbone interact. energy: 2.157 local terms energy: -169.749299 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.651 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: 439 Temperature: 1.250000 Total energy: -362.293277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293277 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.973 local terms energy: -142.243795 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -288.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027932 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -89.606 Base-Backbone interact. energy: -1.410 local terms energy: -126.117588 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -190.085291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.085291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.085291 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -57.890 Base-Backbone interact. energy: -0.161 local terms energy: -123.948534 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -739.102178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.102178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.102178 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -215.294 Base-Backbone interact. energy: 1.447 local terms energy: -223.148349 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -711.305051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.305051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.305051 (E_RNA) where: Base-Base interactions energy: -486.215 where: short stacking energy: -199.882 Base-Backbone interact. energy: -1.005 local terms energy: -224.085176 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -681.465157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.465157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.465157 (E_RNA) where: Base-Base interactions energy: -476.967 where: short stacking energy: -202.703 Base-Backbone interact. energy: -0.423 local terms energy: -204.074807 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -653.903336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.903336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.903336 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -197.515 Base-Backbone interact. energy: -0.135 local terms energy: -213.711890 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.434269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434269 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -168.450 Base-Backbone interact. energy: -1.842 local terms energy: -190.937712 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548280 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.050 local terms energy: -198.886796 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -48.124 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -511.342358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342358 (E_RNA) where: Base-Base interactions energy: -330.204 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.551 local terms energy: -180.587327 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -40.244 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -371.389604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.389604 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.975 local terms energy: -150.402383 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -294.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.680045 (E_RNA) where: Base-Base interactions energy: -174.476 where: short stacking energy: -100.159 Base-Backbone interact. energy: 0.643 local terms energy: -120.847327 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -209.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.994705 (E_RNA) where: Base-Base interactions energy: -106.021 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.980 local terms energy: -102.993885 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -763.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.853708 (E_RNA) where: Base-Base interactions energy: -532.208 where: short stacking energy: -217.505 Base-Backbone interact. energy: -0.093 local terms energy: -231.552726 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -68.084 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -713.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.129007 (E_RNA) where: Base-Base interactions energy: -504.119 where: short stacking energy: -199.880 Base-Backbone interact. energy: -1.507 local terms energy: -207.503830 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -54.926 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -666.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.379105 (E_RNA) where: Base-Base interactions energy: -455.551 where: short stacking energy: -185.510 Base-Backbone interact. energy: 1.869 local terms energy: -212.697617 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -53.328 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: 441 Temperature: 1.050000 Total energy: -646.064047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.064047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.064047 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -192.296 Base-Backbone interact. energy: -0.144 local terms energy: -209.920027 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -614.258509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258509 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.473 local terms energy: -214.022588 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -553.385692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.385692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385692 (E_RNA) where: Base-Base interactions energy: -355.794 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.487 local terms energy: -197.105611 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -45.716 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -450.664503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.664503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.664503 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.816 local terms energy: -153.829731 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -29.215 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -376.693061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693061 (E_RNA) where: Base-Base interactions energy: -212.313 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.732 local terms energy: -163.647768 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -15.335 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -290.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.182036 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.850 local terms energy: -144.587507 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -16.811 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -210.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.133459 (E_RNA) where: Base-Base interactions energy: -77.568 where: short stacking energy: -54.594 Base-Backbone interact. energy: -0.498 local terms energy: -132.067592 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: 2.276 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -762.049831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.049831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.049831 (E_RNA) where: Base-Base interactions energy: -519.933 where: short stacking energy: -207.719 Base-Backbone interact. energy: -0.541 local terms energy: -241.576155 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -65.606 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -703.803947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.803947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.803947 (E_RNA) where: Base-Base interactions energy: -493.680 where: short stacking energy: -199.010 Base-Backbone interact. energy: -0.656 local terms energy: -209.467682 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.623 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -659.473662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.473662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.473662 (E_RNA) where: Base-Base interactions energy: -453.020 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.333 local terms energy: -206.121022 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -42.585 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -654.715381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.715381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.715381 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -198.626 Base-Backbone interact. energy: 0.955 local terms energy: -207.785569 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -58.961 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843413 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -176.405 Base-Backbone interact. energy: 1.049 local terms energy: -215.985168 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -56.053 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -553.626236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626236 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.193 local terms energy: -178.503128 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -373.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.475831 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -110.619 Base-Backbone interact. energy: -0.219 local terms energy: -156.720519 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -32.199 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -424.278019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.278019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.278019 (E_RNA) where: Base-Base interactions energy: -277.685 where: short stacking energy: -109.482 Base-Backbone interact. energy: -1.320 local terms energy: -145.273632 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -307.318061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.318061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.318061 (E_RNA) where: Base-Base interactions energy: -170.588 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.098 local terms energy: -136.828283 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -181.516213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.516213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.516213 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -53.306 Base-Backbone interact. energy: 0.747 local terms energy: -110.188647 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -1.420 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -748.019515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.019515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.019515 (E_RNA) where: Base-Base interactions energy: -517.997 where: short stacking energy: -205.506 Base-Backbone interact. energy: -0.957 local terms energy: -229.066016 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -65.382 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -714.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.923976 (E_RNA) where: Base-Base interactions energy: -499.363 where: short stacking energy: -204.411 Base-Backbone interact. energy: -0.441 local terms energy: -215.120435 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -655.662853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.662853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.662853 (E_RNA) where: Base-Base interactions energy: -450.913 where: short stacking energy: -184.353 Base-Backbone interact. energy: -0.784 local terms energy: -203.965696 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -632.529775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.529775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.529775 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -192.121 Base-Backbone interact. energy: -1.028 local terms energy: -202.483953 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -586.462512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462512 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.806 local terms energy: -213.204019 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -510.850011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850011 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -144.648 Base-Backbone interact. energy: 6.504 local terms energy: -191.329011 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -377.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997607 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -101.540 Base-Backbone interact. energy: 3.299 local terms energy: -173.307388 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -18.209 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -409.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294585 (E_RNA) where: Base-Base interactions energy: -273.875 where: short stacking energy: -113.359 Base-Backbone interact. energy: 2.428 local terms energy: -137.848167 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -15.619 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -360.512308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512308 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.877 local terms energy: -145.079251 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -19.574 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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -217.474665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.474665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.474665 (E_RNA) where: Base-Base interactions energy: -86.936 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.260 local terms energy: -130.279048 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: 1.881 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -764.258797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.258797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.258797 (E_RNA) where: Base-Base interactions energy: -522.915 where: short stacking energy: -230.824 Base-Backbone interact. energy: -0.245 local terms energy: -241.098596 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -71.464 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -710.315005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.315005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.315005 (E_RNA) where: Base-Base interactions energy: -490.577 where: short stacking energy: -197.771 Base-Backbone interact. energy: 0.593 local terms energy: -220.330434 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -655.511750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.511750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.511750 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -188.435 Base-Backbone interact. energy: -1.444 local terms energy: -221.528535 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -56.957 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -650.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983514 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.692 local terms energy: -209.953258 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -583.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295896 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -178.044 Base-Backbone interact. energy: 3.193 local terms energy: -196.088022 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -47.379 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.963600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963600 (E_RNA) where: Base-Base interactions energy: -343.823 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.304 local terms energy: -186.836358 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -36.899 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: 444 Temperature: 1.200000 Total energy: -430.907411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.907411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.907411 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.130 local terms energy: -171.711075 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -394.112190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.112190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112190 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -113.859 Base-Backbone interact. energy: 2.454 local terms energy: -150.678641 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -20.661 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: 444 Temperature: 1.300000 Total energy: -393.986756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.986756 (E_RNA) where: Base-Base interactions energy: -251.110 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.519 local terms energy: -142.358380 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -210.400902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.400902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400902 (E_RNA) where: Base-Base interactions energy: -91.128 where: short stacking energy: -64.930 Base-Backbone interact. energy: 5.305 local terms energy: -124.578013 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -762.132150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.132150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.132150 (E_RNA) where: Base-Base interactions energy: -513.983 where: short stacking energy: -218.032 Base-Backbone interact. energy: 0.409 local terms energy: -248.558236 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -67.849 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -707.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.201359 (E_RNA) where: Base-Base interactions energy: -488.549 where: short stacking energy: -199.265 Base-Backbone interact. energy: 0.129 local terms energy: -218.780701 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -644.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.996962 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -199.008 Base-Backbone interact. energy: -0.605 local terms energy: -198.976656 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -645.077145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.077145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.077145 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -185.548 Base-Backbone interact. energy: -1.532 local terms energy: -201.027667 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -568.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229207 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -155.458 Base-Backbone interact. energy: 0.260 local terms energy: -188.464298 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -20.228 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -534.706507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706507 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -167.256 Base-Backbone interact. energy: -1.200 local terms energy: -177.453304 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -46.994 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -442.998619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.998619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.998619 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.962 local terms energy: -161.507600 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -367.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864453 (E_RNA) where: Base-Base interactions energy: -222.819 where: short stacking energy: -108.891 Base-Backbone interact. energy: -2.047 local terms energy: -142.998798 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -364.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.249317 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.449 local terms energy: -129.245788 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -264.018171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.018171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.018171 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -73.069 Base-Backbone interact. energy: 1.140 local terms energy: -137.700889 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -755.456704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.456704 (E_RNA) where: Base-Base interactions energy: -524.161 where: short stacking energy: -217.956 Base-Backbone interact. energy: -0.536 local terms energy: -230.759674 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -66.736 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -728.393788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.393788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.393788 (E_RNA) where: Base-Base interactions energy: -515.561 where: short stacking energy: -205.067 Base-Backbone interact. energy: -0.566 local terms energy: -212.266581 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -655.131884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.131884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.131884 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -202.725 Base-Backbone interact. energy: -0.046 local terms energy: -203.556794 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -642.211125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.211125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.211125 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.220 local terms energy: -207.702389 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -29.217 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -552.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451696 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -150.644 Base-Backbone interact. energy: -3.182 local terms energy: -191.277958 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -551.760676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.760676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760676 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -163.888 Base-Backbone interact. energy: 0.095 local terms energy: -193.924701 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -43.108 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -481.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.865064 (E_RNA) where: Base-Base interactions energy: -317.186 where: short stacking energy: -129.236 Base-Backbone interact. energy: 0.758 local terms energy: -165.436310 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -388.255966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.255966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.255966 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.274 local terms energy: -163.737569 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -358.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.370680 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -98.226 Base-Backbone interact. energy: 0.236 local terms energy: -155.402763 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -266.389482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.389482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.389482 (E_RNA) where: Base-Base interactions energy: -129.060 where: short stacking energy: -79.723 Base-Backbone interact. energy: 2.041 local terms energy: -139.369919 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -765.544138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.544138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.544138 (E_RNA) where: Base-Base interactions energy: -526.046 where: short stacking energy: -234.111 Base-Backbone interact. energy: -0.273 local terms energy: -239.225050 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -730.688299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.688299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.688299 (E_RNA) where: Base-Base interactions energy: -513.749 where: short stacking energy: -202.852 Base-Backbone interact. energy: -2.103 local terms energy: -214.835665 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -32.548 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -672.992058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.992058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.992058 (E_RNA) where: Base-Base interactions energy: -455.908 where: short stacking energy: -197.969 Base-Backbone interact. energy: 1.058 local terms energy: -218.141605 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -670.010560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.010560 (E_RNA) where: Base-Base interactions energy: -452.359 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.634 local terms energy: -217.017402 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -538.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695691 (E_RNA) where: Base-Base interactions energy: -350.081 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.619 local terms energy: -187.996176 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -26.431 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -543.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.511082 (E_RNA) where: Base-Base interactions energy: -367.115 where: short stacking energy: -176.806 Base-Backbone interact. energy: 1.019 local terms energy: -177.415114 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -487.222093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.222093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222093 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.723 local terms energy: -175.393274 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -358.197689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.197689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.197689 (E_RNA) where: Base-Base interactions energy: -213.756 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.453 local terms energy: -143.988207 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -363.983094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983094 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -112.549 Base-Backbone interact. energy: -1.402 local terms energy: -167.047518 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -180.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069502 (E_RNA) where: Base-Base interactions energy: -54.325 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.920 local terms energy: -124.824232 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: 14.277 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) out arg RESULTS//1/test1-a214d3fe_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -762.346093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.346093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.346093 (E_RNA) where: Base-Base interactions energy: -529.395 where: short stacking energy: -233.059 Base-Backbone interact. energy: -0.849 local terms energy: -232.102361 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -34.476 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -704.135160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.135160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135160 (E_RNA) where: Base-Base interactions energy: -499.077 where: short stacking energy: -200.654 Base-Backbone interact. energy: -0.678 local terms energy: -204.380981 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -676.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.001758 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -189.854 Base-Backbone interact. energy: 0.225 local terms energy: -213.869046 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -641.914705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.914705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.914705 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -187.959 Base-Backbone interact. energy: -1.066 local terms energy: -211.844991 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.445234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445234 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.548 local terms energy: -181.747935 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -43.085 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: 448 Temperature: 1.150000 Total energy: -556.743348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743348 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.570 local terms energy: -176.811616 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -518.527509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.527509 (E_RNA) where: Base-Base interactions energy: -330.723 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.435 local terms energy: -187.369899 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -39.057 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: 448 Temperature: 1.250000 Total energy: -376.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.113080 (E_RNA) where: Base-Base interactions energy: -215.908 where: short stacking energy: -103.598 Base-Backbone interact. energy: -1.208 local terms energy: -158.996866 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -318.013515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.013515 (E_RNA) where: Base-Base interactions energy: -169.751 where: short stacking energy: -100.479 Base-Backbone interact. energy: 0.495 local terms energy: -148.757616 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -7.110 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -180.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.392077 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -69.081 Base-Backbone interact. energy: 1.168 local terms energy: -107.533392 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)