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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/repRP11-2268d2c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP11-2268d2c2/inputs/seq.fa: 1 curr_seq: _GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCUGUCACCCCAUUGAUCGCCUUCGGGCUGAUCUGGCUGGCUAGGCGGGUCCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -227.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604476 (E_RNA) where: Base-Base interactions energy: -5.429 where: short stacking energy: -5.429 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -345.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.208862 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -139.358 Base-Backbone interact. energy: 0.218 local terms energy: -181.803819 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -332.671298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.671298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.671298 (E_RNA) where: Base-Base interactions energy: -161.165 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.937 local terms energy: -170.569440 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -291.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.524561 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.362 local terms energy: -164.486671 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -288.394965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.394965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.394965 (E_RNA) where: Base-Base interactions energy: -118.383 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.132 local terms energy: -169.879692 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -266.356690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.356690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356690 (E_RNA) where: Base-Base interactions energy: -113.838 where: short stacking energy: -105.666 Base-Backbone interact. energy: 1.286 local terms energy: -153.804676 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -254.075857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.075857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.075857 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.560 local terms energy: -135.570943 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -19.307 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -254.229507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.229507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.229507 (E_RNA) where: Base-Base interactions energy: -119.726 where: short stacking energy: -91.026 Base-Backbone interact. energy: -1.641 local terms energy: -132.861657 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -11.071 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -230.565981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.565981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.565981 (E_RNA) where: Base-Base interactions energy: -10.154 where: short stacking energy: -10.154 Base-Backbone interact. energy: -0.000 local terms energy: -220.411982 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -25.229 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: 2 Temperature: 1.300000 Total energy: -230.833866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.833866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.833866 (E_RNA) where: Base-Base interactions energy: -10.606 where: short stacking energy: -10.606 Base-Backbone interact. energy: -0.000 local terms energy: -220.228044 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -25.229 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: 2 Temperature: 1.350000 Total energy: -231.132177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.132177 (E_RNA) where: Base-Base interactions energy: -12.332 where: short stacking energy: -12.332 Base-Backbone interact. energy: -0.000 local terms energy: -218.800618 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -380.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.737486 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -148.652 Base-Backbone interact. energy: 0.303 local terms energy: -172.667852 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -317.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.793108 (E_RNA) where: Base-Base interactions energy: -148.497 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.367 local terms energy: -168.928746 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -343.189227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.189227 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.449 local terms energy: -153.635290 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -21.384 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -296.483335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.483335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.483335 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.453 local terms energy: -147.863811 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -24.809 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: 3 Temperature: 1.100000 Total energy: -339.720671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.720671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.720671 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -125.041 Base-Backbone interact. energy: 4.115 local terms energy: -159.760931 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -289.036691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.036691 (E_RNA) where: Base-Base interactions energy: -146.064 where: short stacking energy: -92.987 Base-Backbone interact. energy: -1.531 local terms energy: -141.441745 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -9.266 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -272.700689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.700689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.700689 (E_RNA) where: Base-Base interactions energy: -135.274 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.364 local terms energy: -137.062330 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -21.840 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -209.299620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.299620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.299620 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.286 local terms energy: -130.470106 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -177.623767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.623767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.623767 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -55.782 Base-Backbone interact. energy: 2.087 local terms energy: -107.927118 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -244.492562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.492562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.492562 (E_RNA) where: Base-Base interactions energy: -120.061 where: short stacking energy: -60.018 Base-Backbone interact. energy: 0.681 local terms energy: -125.113060 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -7.702 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -406.244642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.244642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.244642 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.263 local terms energy: -175.631937 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -353.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.900025 (E_RNA) where: Base-Base interactions energy: -190.320 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.342 local terms energy: -163.238257 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -375.296266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296266 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.121 local terms energy: -166.020911 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -32.673 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -301.087661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.087661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087661 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -119.888 Base-Backbone interact. energy: 1.169 local terms energy: -164.874742 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -332.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026899 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -95.336 Base-Backbone interact. energy: -1.126 local terms energy: -134.157642 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -377.710905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710905 (E_RNA) where: Base-Base interactions energy: -222.127 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.354 local terms energy: -155.230042 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -28.326 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -327.532442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532442 (E_RNA) where: Base-Base interactions energy: -192.369 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.209 local terms energy: -134.954342 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -18.170 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -285.289217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.289217 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.669 local terms energy: -122.241506 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -243.370884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.370884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.370884 (E_RNA) where: Base-Base interactions energy: -124.794 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.338 local terms energy: -118.238495 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -195.064794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.064794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.064794 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.713 local terms energy: -104.386391 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -425.876044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.876044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.876044 (E_RNA) where: Base-Base interactions energy: -244.080 where: short stacking energy: -155.673 Base-Backbone interact. energy: 2.833 local terms energy: -184.628220 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -459.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.932057 (E_RNA) where: Base-Base interactions energy: -286.984 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.417 local terms energy: -173.365442 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -35.282 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -320.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.855038 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.041 local terms energy: -149.231054 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -415.860375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.860375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.860375 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -136.877 Base-Backbone interact. energy: -1.063 local terms energy: -152.082477 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -312.714765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.714765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.714765 (E_RNA) where: Base-Base interactions energy: -168.121 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.010 local terms energy: -144.583955 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -352.416346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.416346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.416346 (E_RNA) where: Base-Base interactions energy: -208.158 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.063 local terms energy: -144.195543 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -29.052 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304886 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -117.359 Base-Backbone interact. energy: 0.189 local terms energy: -148.007978 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -19.927 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -290.488775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.488775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.488775 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.124 local terms energy: -127.195558 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -232.993210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993210 (E_RNA) where: Base-Base interactions energy: -121.591 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.286 local terms energy: -111.115665 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -194.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.559160 (E_RNA) where: Base-Base interactions energy: -84.222 where: short stacking energy: -71.650 Base-Backbone interact. energy: 0.310 local terms energy: -110.647001 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -482.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011385 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -146.310 Base-Backbone interact. energy: -1.469 local terms energy: -181.685588 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -33.871 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -473.670490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.670490 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.780 local terms energy: -177.387077 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -41.169 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -485.038384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.038384 (E_RNA) where: Base-Base interactions energy: -320.996 where: short stacking energy: -143.405 Base-Backbone interact. energy: 0.283 local terms energy: -164.325704 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -302.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.887900 (E_RNA) where: Base-Base interactions energy: -155.062 where: short stacking energy: -126.501 Base-Backbone interact. energy: 0.831 local terms energy: -148.656372 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -432.635032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.635032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.635032 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.396 local terms energy: -171.240299 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -299.803629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803629 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -99.173 Base-Backbone interact. energy: 1.137 local terms energy: -133.611010 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.342 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: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -366.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591904 (E_RNA) where: Base-Base interactions energy: -229.314 where: short stacking energy: -118.182 Base-Backbone interact. energy: 0.754 local terms energy: -138.031648 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -286.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642650 (E_RNA) where: Base-Base interactions energy: -165.058 where: short stacking energy: -105.594 Base-Backbone interact. energy: 0.327 local terms energy: -121.911841 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -232.460368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.460368 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.930 local terms energy: -114.493641 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -174.504217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.504217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.504217 (E_RNA) where: Base-Base interactions energy: -72.369 where: short stacking energy: -42.338 Base-Backbone interact. energy: 2.063 local terms energy: -104.198717 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: 7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -495.014952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.014952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014952 (E_RNA) where: Base-Base interactions energy: -310.976 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.062 local terms energy: -183.977072 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -517.946379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.946379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946379 (E_RNA) where: Base-Base interactions energy: -340.907 where: short stacking energy: -172.717 Base-Backbone interact. energy: 0.370 local terms energy: -177.409349 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -495.043867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.043867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043867 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -162.692 Base-Backbone interact. energy: 0.295 local terms energy: -176.206751 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -459.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.144343 (E_RNA) where: Base-Base interactions energy: -283.195 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.313 local terms energy: -175.635976 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -281.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094888 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.997 local terms energy: -151.395424 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -389.897003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.897003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.897003 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -119.046 Base-Backbone interact. energy: 0.461 local terms energy: -142.449603 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -16.727 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -308.763411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.763411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763411 (E_RNA) where: Base-Base interactions energy: -162.153 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.390 local terms energy: -146.220354 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -14.323 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -297.616101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.616101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616101 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -110.208 Base-Backbone interact. energy: 0.439 local terms energy: -126.827632 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.263 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -232.939302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.939302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939302 (E_RNA) where: Base-Base interactions energy: -119.055 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.504 local terms energy: -113.379622 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -178.203788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.203788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.203788 (E_RNA) where: Base-Base interactions energy: -60.189 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.754 local terms energy: -117.260827 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -505.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615755 (E_RNA) where: Base-Base interactions energy: -345.895 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.495 local terms energy: -159.225602 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -30.429 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: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -500.600113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600113 (E_RNA) where: Base-Base interactions energy: -324.865 where: short stacking energy: -159.423 Base-Backbone interact. energy: 0.177 local terms energy: -175.911985 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -509.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598982 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.094 local terms energy: -179.845589 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -39.544 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: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -470.753140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.753140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.753140 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -131.421 Base-Backbone interact. energy: -1.177 local terms energy: -165.265683 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -384.062223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.062223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.062223 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.493 local terms energy: -143.001306 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -269.962136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.962136 (E_RNA) where: Base-Base interactions energy: -138.434 where: short stacking energy: -87.347 Base-Backbone interact. energy: -2.632 local terms energy: -128.896213 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -15.226 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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -317.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.876773 (E_RNA) where: Base-Base interactions energy: -189.415 where: short stacking energy: -99.025 Base-Backbone interact. energy: 0.683 local terms energy: -129.144371 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -296.986955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.986955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.986955 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.964 local terms energy: -122.230385 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -210.187077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.187077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.187077 (E_RNA) where: Base-Base interactions energy: -88.375 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.961 local terms energy: -120.851197 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -232.396421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.396421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.396421 (E_RNA) where: Base-Base interactions energy: -119.434 where: short stacking energy: -75.812 Base-Backbone interact. energy: -1.136 local terms energy: -111.826345 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -505.092159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092159 (E_RNA) where: Base-Base interactions energy: -334.308 where: short stacking energy: -160.249 Base-Backbone interact. energy: 0.921 local terms energy: -171.705813 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -525.728659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.728659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728659 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -166.712 Base-Backbone interact. energy: 0.084 local terms energy: -183.065610 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -42.628 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -535.273397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.273397 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -168.206 Base-Backbone interact. energy: -1.607 local terms energy: -171.748816 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.356 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -471.199217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.199217 (E_RNA) where: Base-Base interactions energy: -314.492 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.394 local terms energy: -156.313661 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -427.861280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.861280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.861280 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -140.989 Base-Backbone interact. energy: -1.346 local terms energy: -144.710622 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -26.290 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: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -354.179322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.179322 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -103.848 Base-Backbone interact. energy: 0.971 local terms energy: -138.727317 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -246.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.011415 (E_RNA) where: Base-Base interactions energy: -110.959 where: short stacking energy: -89.113 Base-Backbone interact. energy: 1.290 local terms energy: -136.342600 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -307.497728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.497728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.497728 (E_RNA) where: Base-Base interactions energy: -182.512 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.474 local terms energy: -124.511436 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -191.083407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.083407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.083407 (E_RNA) where: Base-Base interactions energy: -78.915 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.986 local terms energy: -111.182461 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: 8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -226.985392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.985392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.985392 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -73.219 Base-Backbone interact. energy: -0.271 local terms energy: -106.324536 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -539.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360743 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -167.999 Base-Backbone interact. energy: -1.185 local terms energy: -182.417184 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -498.111125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.111125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.111125 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -152.746 Base-Backbone interact. energy: 1.990 local terms energy: -174.236639 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -541.271895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271895 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.893 local terms energy: -179.790471 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -491.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384185 (E_RNA) where: Base-Base interactions energy: -341.992 where: short stacking energy: -130.314 Base-Backbone interact. energy: 0.595 local terms energy: -149.987755 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -32.887 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -468.471403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.471403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.471403 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.598 local terms energy: -161.496957 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -32.886 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -405.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223623 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -124.700 Base-Backbone interact. energy: -1.623 local terms energy: -147.280402 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -360.827647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.827647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.827647 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.246 local terms energy: -148.471585 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -26.994 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: 10 Temperature: 1.250000 Total energy: -227.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.860465 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -73.847 Base-Backbone interact. energy: 0.537 local terms energy: -109.211226 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 0.646 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -265.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.475682 (E_RNA) where: Base-Base interactions energy: -152.874 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.352 local terms energy: -112.249847 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.766 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -203.638135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.638135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.638135 (E_RNA) where: Base-Base interactions energy: -96.107 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.163 local terms energy: -107.367777 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: 1.261 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -542.807344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.807344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807344 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -175.635 Base-Backbone interact. energy: -0.254 local terms energy: -189.993685 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -576.012741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012741 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -173.437 Base-Backbone interact. energy: 0.658 local terms energy: -189.092740 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -455.825031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.825031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.825031 (E_RNA) where: Base-Base interactions energy: -297.058 where: short stacking energy: -157.195 Base-Backbone interact. energy: -1.188 local terms energy: -157.578777 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -472.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446988 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.198 local terms energy: -165.950108 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -484.854043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854043 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -158.422 Base-Backbone interact. energy: 0.106 local terms energy: -165.792885 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -419.372488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.372488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.372488 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.250 local terms energy: -158.738304 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -368.013852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.013852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013852 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.499 local terms energy: -144.716759 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -314.735620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.735620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.735620 (E_RNA) where: Base-Base interactions energy: -193.040 where: short stacking energy: -91.556 Base-Backbone interact. energy: -1.204 local terms energy: -120.490878 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -5.582 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -306.274232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274232 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.781 local terms energy: -131.367376 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -175.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.366444 (E_RNA) where: Base-Base interactions energy: -65.803 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.702 local terms energy: -108.861676 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -561.260049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260049 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -161.941 Base-Backbone interact. energy: -1.907 local terms energy: -189.795584 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -41.646 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -523.107822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.107822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107822 (E_RNA) where: Base-Base interactions energy: -335.479 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.203 local terms energy: -187.426684 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -514.562070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562070 (E_RNA) where: Base-Base interactions energy: -331.284 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.435 local terms energy: -182.842550 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -27.763 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -432.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.778173 (E_RNA) where: Base-Base interactions energy: -278.454 where: short stacking energy: -128.522 Base-Backbone interact. energy: -0.829 local terms energy: -153.495649 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -23.845 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -494.748286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.748286 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.016 local terms energy: -163.948159 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -31.461 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -421.983764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983764 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.742 local terms energy: -159.787693 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -327.682595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682595 (E_RNA) where: Base-Base interactions energy: -203.318 where: short stacking energy: -103.929 Base-Backbone interact. energy: 0.998 local terms energy: -125.362964 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -10.457 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -386.698795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698795 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.843 local terms energy: -136.746351 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -17.142 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: 12 Temperature: 1.300000 Total energy: -296.169736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.169736 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -70.438 Base-Backbone interact. energy: 0.501 local terms energy: -141.181567 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -184.915500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.915500 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -55.622 Base-Backbone interact. energy: 1.148 local terms energy: -122.171391 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -569.749554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749554 (E_RNA) where: Base-Base interactions energy: -381.121 where: short stacking energy: -166.929 Base-Backbone interact. energy: -2.078 local terms energy: -186.551097 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -519.924520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.924520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924520 (E_RNA) where: Base-Base interactions energy: -333.510 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.411 local terms energy: -186.003457 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -487.504929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.504929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.504929 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.182 local terms energy: -164.552758 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -505.884328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884328 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.836 local terms energy: -189.152332 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -419.700144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.700144 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.208 local terms energy: -158.668728 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -29.471 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -440.547387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.547387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547387 (E_RNA) where: Base-Base interactions energy: -285.143 where: short stacking energy: -131.148 Base-Backbone interact. energy: -1.080 local terms energy: -154.323836 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -396.676620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.676620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676620 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.688 local terms energy: -131.269015 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -13.388 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -370.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.001849 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -114.256 Base-Backbone interact. energy: -1.134 local terms energy: -130.305454 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -261.342305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.342305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.342305 (E_RNA) where: Base-Base interactions energy: -117.639 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.417 local terms energy: -143.286345 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -168.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525148 (E_RNA) where: Base-Base interactions energy: -65.880 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.608 local terms energy: -102.037707 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: 5.329 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -562.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546368 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.815 local terms energy: -175.435522 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -527.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474127 (E_RNA) where: Base-Base interactions energy: -338.676 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.088 local terms energy: -188.709539 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -500.753708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.753708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.753708 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.199 local terms energy: -176.793643 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -41.477 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -504.020691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.020691 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -169.185 Base-Backbone interact. energy: 1.602 local terms energy: -178.451120 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -446.935666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.935666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.935666 (E_RNA) where: Base-Base interactions energy: -287.874 where: short stacking energy: -133.061 Base-Backbone interact. energy: -1.413 local terms energy: -157.648510 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -32.828 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -399.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.429756 (E_RNA) where: Base-Base interactions energy: -245.097 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.357 local terms energy: -153.976131 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -396.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341236 (E_RNA) where: Base-Base interactions energy: -250.710 where: short stacking energy: -113.158 Base-Backbone interact. energy: -1.200 local terms energy: -144.431239 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -353.711622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.711622 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -106.887 Base-Backbone interact. energy: -1.651 local terms energy: -116.084550 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -12.106 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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -254.113010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.113010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.113010 (E_RNA) where: Base-Base interactions energy: -128.997 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.767 local terms energy: -124.348381 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -176.211103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.211103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.211103 (E_RNA) where: Base-Base interactions energy: -67.861 where: short stacking energy: -54.662 Base-Backbone interact. energy: -0.341 local terms energy: -108.009002 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.847 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -589.368904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.368904 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -193.398 Base-Backbone interact. energy: 0.008 local terms energy: -190.307068 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -517.360915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.360915 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.460 local terms energy: -180.368573 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -517.745607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745607 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -149.268 Base-Backbone interact. energy: -1.217 local terms energy: -176.106372 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -509.848088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848088 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.159 local terms energy: -167.340601 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -479.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611406 (E_RNA) where: Base-Base interactions energy: -308.725 where: short stacking energy: -164.972 Base-Backbone interact. energy: 1.351 local terms energy: -172.236722 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -450.377810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.377810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.377810 (E_RNA) where: Base-Base interactions energy: -288.441 where: short stacking energy: -134.906 Base-Backbone interact. energy: 0.502 local terms energy: -162.439218 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -397.353098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.353098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.353098 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.103 local terms energy: -170.817157 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -358.893754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.893754 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.561 local terms energy: -121.594463 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -281.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.879942 (E_RNA) where: Base-Base interactions energy: -169.990 where: short stacking energy: -96.814 Base-Backbone interact. energy: 1.901 local terms energy: -113.790294 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -16.299 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -194.681858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.681858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.681858 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -71.756 Base-Backbone interact. energy: 0.389 local terms energy: -118.237943 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -11.430 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -544.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553572 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -171.477 Base-Backbone interact. energy: -1.030 local terms energy: -188.754357 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -43.868 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -575.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276908 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.717 local terms energy: -190.219921 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -561.960417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960417 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.134 local terms energy: -189.233786 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -28.282 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -509.756909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.756909 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.014 local terms energy: -187.518234 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -467.686742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.686742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.686742 (E_RNA) where: Base-Base interactions energy: -301.335 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.336 local terms energy: -166.014782 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.215326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.215326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.215326 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -127.517 Base-Backbone interact. energy: -1.916 local terms energy: -159.959747 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -29.518 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -402.481658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.481658 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.654 local terms energy: -137.985071 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -25.261 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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -371.651462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.651462 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.931 local terms energy: -142.511483 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -19.674 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -175.016941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.016941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.016941 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -66.527 Base-Backbone interact. energy: 4.769 local terms energy: -111.556991 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -0.257 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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -265.352727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.352727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.352727 (E_RNA) where: Base-Base interactions energy: -140.958 where: short stacking energy: -73.983 Base-Backbone interact. energy: 1.140 local terms energy: -125.534664 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -535.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802911 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.807 local terms energy: -180.787015 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -587.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228944 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.136 local terms energy: -196.767234 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -571.225754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225754 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -188.489 Base-Backbone interact. energy: -0.716 local terms energy: -178.479953 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -507.878697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878697 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -160.096 Base-Backbone interact. energy: 0.029 local terms energy: -177.946266 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -26.758 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: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.548528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.548528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548528 (E_RNA) where: Base-Base interactions energy: -300.682 where: short stacking energy: -139.737 Base-Backbone interact. energy: -3.193 local terms energy: -180.674015 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -462.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.305794 (E_RNA) where: Base-Base interactions energy: -307.095 where: short stacking energy: -119.455 Base-Backbone interact. energy: -1.328 local terms energy: -153.882434 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -23.626 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -447.240654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.240654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.240654 (E_RNA) where: Base-Base interactions energy: -308.130 where: short stacking energy: -144.458 Base-Backbone interact. energy: 0.700 local terms energy: -139.810444 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -25.071 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -343.245549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.245549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.245549 (E_RNA) where: Base-Base interactions energy: -205.227 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.311 local terms energy: -137.707897 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -215.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569190 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.687 local terms energy: -130.655104 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -26.441 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: 17 Temperature: 1.350000 Total energy: -179.989623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.989623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989623 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -56.877 Base-Backbone interact. energy: -0.856 local terms energy: -113.414365 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -591.335346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335346 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -189.042 Base-Backbone interact. energy: -0.505 local terms energy: -196.223322 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -49.589 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: 18 Temperature: 0.950000 Total energy: -527.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.317055 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.368 local terms energy: -174.220064 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -573.991420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991420 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -165.633 Base-Backbone interact. energy: -1.816 local terms energy: -177.648437 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -534.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063069 (E_RNA) where: Base-Base interactions energy: -345.509 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.033 local terms energy: -188.520913 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -478.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960072 (E_RNA) where: Base-Base interactions energy: -332.009 where: short stacking energy: -153.083 Base-Backbone interact. energy: 0.137 local terms energy: -147.088134 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -480.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643027 (E_RNA) where: Base-Base interactions energy: -316.177 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.568 local terms energy: -163.897727 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -457.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.806108 (E_RNA) where: Base-Base interactions energy: -303.754 where: short stacking energy: -127.644 Base-Backbone interact. energy: -0.035 local terms energy: -154.016921 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -345.514305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514305 (E_RNA) where: Base-Base interactions energy: -207.012 where: short stacking energy: -117.175 Base-Backbone interact. energy: -1.187 local terms energy: -137.314841 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -193.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.846800 (E_RNA) where: Base-Base interactions energy: -81.891 where: short stacking energy: -75.703 Base-Backbone interact. energy: 0.752 local terms energy: -112.708136 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -13.492 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -176.124627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.124627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.124627 (E_RNA) where: Base-Base interactions energy: -64.531 where: short stacking energy: -51.658 Base-Backbone interact. energy: -1.317 local terms energy: -110.276983 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -602.205554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205554 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.006 local terms energy: -190.709267 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -601.701566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701566 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.282 local terms energy: -189.208981 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -508.697514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.697514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697514 (E_RNA) where: Base-Base interactions energy: -324.928 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.682 local terms energy: -183.087568 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -549.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.699426 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.084 local terms energy: -186.856494 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -521.540141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540141 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.603 local terms energy: -150.892905 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -438.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.728634 (E_RNA) where: Base-Base interactions energy: -271.621 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.729 local terms energy: -166.378783 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -441.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827564 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -133.327 Base-Backbone interact. energy: -1.373 local terms energy: -149.878335 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -341.449386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.449386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.449386 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.315 local terms energy: -140.921491 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -183.694843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.694843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.694843 (E_RNA) where: Base-Base interactions energy: -57.515 where: short stacking energy: -43.798 Base-Backbone interact. energy: -0.360 local terms energy: -125.819375 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: 7.103 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -181.882267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.882267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.882267 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -62.269 Base-Backbone interact. energy: 0.574 local terms energy: -102.269243 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: 8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -619.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.258921 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -187.006 Base-Backbone interact. energy: -0.227 local terms energy: -199.471131 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -47.081 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -589.270558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270558 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -178.148 Base-Backbone interact. energy: 0.048 local terms energy: -196.378592 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.241 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -557.377703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.377703 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.288 local terms energy: -184.272324 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.963 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -492.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889284 (E_RNA) where: Base-Base interactions energy: -324.368 where: short stacking energy: -146.902 Base-Backbone interact. energy: 0.296 local terms energy: -168.817146 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -39.660 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -509.047899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047899 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.763 local terms energy: -155.199566 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -460.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438012 (E_RNA) where: Base-Base interactions energy: -303.405 where: short stacking energy: -138.682 Base-Backbone interact. energy: -2.061 local terms energy: -154.972238 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -26.943 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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -406.816453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.816453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.816453 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -120.583 Base-Backbone interact. energy: -1.505 local terms energy: -128.544895 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -313.238447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.238447 (E_RNA) where: Base-Base interactions energy: -191.395 where: short stacking energy: -80.701 Base-Backbone interact. energy: -1.045 local terms energy: -120.798417 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -14.511 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: 20 Temperature: 1.300000 Total energy: -252.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.091642 (E_RNA) where: Base-Base interactions energy: -138.503 where: short stacking energy: -71.915 Base-Backbone interact. energy: -2.097 local terms energy: -111.491552 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: 1.802 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -257.886309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.886309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.886309 (E_RNA) where: Base-Base interactions energy: -145.950 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.536 local terms energy: -111.400494 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.778 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -641.873788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.873788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.873788 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.403 local terms energy: -187.766710 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -49.241 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -599.419884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419884 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -179.090 Base-Backbone interact. energy: -1.379 local terms energy: -187.132454 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -42.921 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -599.875816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875816 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -185.117 Base-Backbone interact. energy: -0.969 local terms energy: -175.806620 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -534.905155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.905155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905155 (E_RNA) where: Base-Base interactions energy: -373.982 where: short stacking energy: -153.019 Base-Backbone interact. energy: 2.822 local terms energy: -163.745519 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -468.771853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.771853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771853 (E_RNA) where: Base-Base interactions energy: -306.258 where: short stacking energy: -139.885 Base-Backbone interact. energy: -1.260 local terms energy: -161.254376 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.598539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598539 (E_RNA) where: Base-Base interactions energy: -328.534 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.401 local terms energy: -175.663539 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -456.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.274189 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.597 local terms energy: -146.114762 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -302.955313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955313 (E_RNA) where: Base-Base interactions energy: -181.214 where: short stacking energy: -94.390 Base-Backbone interact. energy: -1.180 local terms energy: -120.561721 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -9.263 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -273.058933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.058933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.058933 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.558 local terms energy: -122.450610 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -240.644145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644145 (E_RNA) where: Base-Base interactions energy: -138.426 where: short stacking energy: -87.104 Base-Backbone interact. energy: 0.527 local terms energy: -102.745818 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -644.768512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.768512 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -202.189 Base-Backbone interact. energy: 0.717 local terms energy: -203.129060 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -613.700963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.700963 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -173.460 Base-Backbone interact. energy: -1.020 local terms energy: -190.857176 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -616.377916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.377916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.377916 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -180.524 Base-Backbone interact. energy: -0.370 local terms energy: -180.352991 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -24.900 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -530.592605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592605 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.903 local terms energy: -165.223389 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -35.776 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -551.284770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284770 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.625 local terms energy: -162.614036 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -474.228040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.228040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.228040 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.098 local terms energy: -166.924313 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -33.843 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.790425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.790425 (E_RNA) where: Base-Base interactions energy: -324.932 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.157 local terms energy: -154.702010 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -344.582938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582938 (E_RNA) where: Base-Base interactions energy: -213.126 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.801 local terms energy: -130.655905 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -241.462513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.462513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.462513 (E_RNA) where: Base-Base interactions energy: -119.961 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.946 local terms energy: -120.556071 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -236.182336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.182336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.182336 (E_RNA) where: Base-Base interactions energy: -131.482 where: short stacking energy: -61.308 Base-Backbone interact. energy: -1.371 local terms energy: -103.329428 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -654.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.247367 (E_RNA) where: Base-Base interactions energy: -456.602 where: short stacking energy: -204.701 Base-Backbone interact. energy: -0.786 local terms energy: -196.859702 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -641.060428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.060428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.060428 (E_RNA) where: Base-Base interactions energy: -455.019 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.123 local terms energy: -185.918428 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -602.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671323 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -185.330 Base-Backbone interact. energy: 0.070 local terms energy: -185.875651 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.798 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: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -558.698495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.698495 (E_RNA) where: Base-Base interactions energy: -382.612 where: short stacking energy: -170.322 Base-Backbone interact. energy: 0.041 local terms energy: -176.127596 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.084 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: 23 Temperature: 1.100000 Total energy: -510.117136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117136 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -146.585 Base-Backbone interact. energy: 0.027 local terms energy: -147.201947 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -30.697 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -502.248667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.248667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.248667 (E_RNA) where: Base-Base interactions energy: -331.057 where: short stacking energy: -141.219 Base-Backbone interact. energy: 0.151 local terms energy: -171.341765 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -33.218 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -395.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.885632 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.280 local terms energy: -145.173289 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -299.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.678670 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.391 local terms energy: -131.813934 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -15.902 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: 23 Temperature: 1.300000 Total energy: -256.620105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.620105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.620105 (E_RNA) where: Base-Base interactions energy: -135.654 where: short stacking energy: -83.204 Base-Backbone interact. energy: 2.592 local terms energy: -123.558575 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -227.404032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.404032 (E_RNA) where: Base-Base interactions energy: -117.352 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.959 local terms energy: -109.093030 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -647.326913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.326913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.326913 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -196.366 Base-Backbone interact. energy: -0.210 local terms energy: -195.713076 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -54.697 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -639.700435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.700435 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -182.843 Base-Backbone interact. energy: -0.245 local terms energy: -189.283116 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -578.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930947 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -175.388 Base-Backbone interact. energy: 1.537 local terms energy: -169.188658 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -564.288551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.288551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288551 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.646 local terms energy: -175.752124 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -510.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860813 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -157.310 Base-Backbone interact. energy: -1.388 local terms energy: -162.419157 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -37.718 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -504.869987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869987 (E_RNA) where: Base-Base interactions energy: -345.690 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.417 local terms energy: -158.763367 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -399.070186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070186 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -118.633 Base-Backbone interact. energy: -1.732 local terms energy: -149.402061 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -267.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.394462 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.322 local terms energy: -127.855022 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -2.443 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -247.150351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.150351 (E_RNA) where: Base-Base interactions energy: -128.893 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.639 local terms energy: -117.618394 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -9.566 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: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -199.101494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101494 (E_RNA) where: Base-Base interactions energy: -96.837 where: short stacking energy: -80.429 Base-Backbone interact. energy: 0.957 local terms energy: -103.221252 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -647.949540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.949540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.949540 (E_RNA) where: Base-Base interactions energy: -456.456 where: short stacking energy: -197.756 Base-Backbone interact. energy: -0.236 local terms energy: -191.257633 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -26.449 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -642.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.354858 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -189.678 Base-Backbone interact. energy: -0.245 local terms energy: -190.334948 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -597.606892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606892 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.072 local terms energy: -185.879142 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -44.103 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -523.548359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.548359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548359 (E_RNA) where: Base-Base interactions energy: -351.129 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.277 local terms energy: -172.141728 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -555.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761104 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.659 local terms energy: -175.613379 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.481 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -482.959273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959273 (E_RNA) where: Base-Base interactions energy: -319.557 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.696 local terms energy: -162.706465 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -430.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.052153 (E_RNA) where: Base-Base interactions energy: -282.315 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.760 local terms energy: -146.976509 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -276.194118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.194118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.194118 (E_RNA) where: Base-Base interactions energy: -139.234 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.326 local terms energy: -136.633719 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -314.491376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.491376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491376 (E_RNA) where: Base-Base interactions energy: -195.732 where: short stacking energy: -83.178 Base-Backbone interact. energy: 0.684 local terms energy: -119.442910 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.566 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -179.416610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.416610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.416610 (E_RNA) where: Base-Base interactions energy: -66.372 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.234 local terms energy: -112.810638 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -650.640025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.640025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.640025 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -194.028 Base-Backbone interact. energy: -0.425 local terms energy: -189.637236 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -640.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.022150 (E_RNA) where: Base-Base interactions energy: -451.609 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.715 local terms energy: -187.698359 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -40.366 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -582.385026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385026 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.752 local terms energy: -189.918447 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -49.204 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: 26 Temperature: 1.050000 Total energy: -555.808074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808074 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.122 local terms energy: -171.959499 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -571.366048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366048 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.781 local terms energy: -180.204396 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.301679 (E_RNA) where: Base-Base interactions energy: -336.434 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.442 local terms energy: -164.426145 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -407.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.449346 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.127 local terms energy: -151.906016 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -314.486484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.486484 (E_RNA) where: Base-Base interactions energy: -182.951 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.396 local terms energy: -131.139083 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -336.445643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.445643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445643 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.091 local terms energy: -139.702028 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -176.864056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.864056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.864056 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.381 local terms energy: -107.510309 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -657.317089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.317089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.317089 (E_RNA) where: Base-Base interactions energy: -452.425 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.718 local terms energy: -204.173532 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -52.355 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -648.638886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.638886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.638886 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -196.297 Base-Backbone interact. energy: -0.236 local terms energy: -190.800602 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -54.364 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -586.743935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743935 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.666 local terms energy: -189.938966 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -574.218758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.218758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218758 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -182.837 Base-Backbone interact. energy: 0.004 local terms energy: -190.629388 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -24.402 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -560.461431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461431 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.284 local terms energy: -170.515332 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -474.915860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.915860 (E_RNA) where: Base-Base interactions energy: -326.621 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.451 local terms energy: -147.844032 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -21.239 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -434.493384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.493384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493384 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.412 local terms energy: -122.555235 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -352.505009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.505009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.505009 (E_RNA) where: Base-Base interactions energy: -211.469 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.685 local terms energy: -140.350213 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -252.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.198056 (E_RNA) where: Base-Base interactions energy: -125.496 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.984 local terms energy: -125.718085 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -195.224879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.224879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.224879 (E_RNA) where: Base-Base interactions energy: -90.097 where: short stacking energy: -51.931 Base-Backbone interact. energy: 4.295 local terms energy: -109.422592 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -669.094843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.094843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.094843 (E_RNA) where: Base-Base interactions energy: -481.894 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.910 local terms energy: -186.290752 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.852 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -655.140137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.140137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.140137 (E_RNA) where: Base-Base interactions energy: -453.707 where: short stacking energy: -197.254 Base-Backbone interact. energy: -0.969 local terms energy: -200.464846 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -603.126575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126575 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.653 local terms energy: -194.570683 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -45.960 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -575.476976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476976 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.025 local terms energy: -187.220776 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -526.609514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.609514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609514 (E_RNA) where: Base-Base interactions energy: -345.644 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.562 local terms energy: -180.403449 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -507.177629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177629 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -156.896 Base-Backbone interact. energy: -2.326 local terms energy: -161.206702 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -452.632430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.632430 (E_RNA) where: Base-Base interactions energy: -309.179 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.690 local terms energy: -142.762655 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -337.254422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254422 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -106.233 Base-Backbone interact. energy: 0.237 local terms energy: -127.116552 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -250.994050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.994050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.994050 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.732 local terms energy: -94.963199 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -289.032338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.032338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.032338 (E_RNA) where: Base-Base interactions energy: -156.568 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.041 local terms energy: -132.424138 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -676.324581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.324581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.324581 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.570 local terms energy: -191.592226 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -610.606653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.606653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606653 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -191.857 Base-Backbone interact. energy: 0.805 local terms energy: -187.947507 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -618.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.351035 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -187.209 Base-Backbone interact. energy: -0.230 local terms energy: -181.011782 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -25.504 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -575.570490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570490 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -196.957 Base-Backbone interact. energy: -0.424 local terms energy: -180.922422 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -538.935761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935761 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.111 local terms energy: -173.532403 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -508.954624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954624 (E_RNA) where: Base-Base interactions energy: -349.087 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.738 local terms energy: -159.128982 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -41.002 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -422.617150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.617150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.617150 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.899 local terms energy: -160.626094 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -21.390 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -338.761423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.761423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.761423 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.236 local terms energy: -136.205693 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -262.491624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491624 (E_RNA) where: Base-Base interactions energy: -143.304 where: short stacking energy: -80.494 Base-Backbone interact. energy: -1.777 local terms energy: -117.410783 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -302.860057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.860057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.860057 (E_RNA) where: Base-Base interactions energy: -182.209 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.187 local terms energy: -120.463484 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -684.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.366207 (E_RNA) where: Base-Base interactions energy: -486.737 where: short stacking energy: -199.645 Base-Backbone interact. energy: -0.065 local terms energy: -197.564461 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -22.848 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -616.866646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866646 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.999 local terms energy: -196.161196 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -629.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.113259 (E_RNA) where: Base-Base interactions energy: -454.042 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.393 local terms energy: -174.678319 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -576.364094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364094 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -171.078 Base-Backbone interact. energy: -1.024 local terms energy: -190.014054 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -53.134 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -529.205578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205578 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.173 local terms energy: -177.407410 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -474.737014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.737014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737014 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -138.734 Base-Backbone interact. energy: 0.605 local terms energy: -173.595390 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -430.323834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.323834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.323834 (E_RNA) where: Base-Base interactions energy: -288.088 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.131 local terms energy: -142.105593 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -34.261 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: 30 Temperature: 1.250000 Total energy: -398.622838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.622838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.622838 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.238 local terms energy: -153.344215 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -286.627010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627010 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.807 local terms energy: -123.880335 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -16.593 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -310.616384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.616384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.616384 (E_RNA) where: Base-Base interactions energy: -176.470 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.181 local terms energy: -133.965678 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -16.932 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -703.497563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.497563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.497563 (E_RNA) where: Base-Base interactions energy: -503.530 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.020 local terms energy: -199.948015 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -58.705 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -658.777661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.777661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.777661 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -183.103 Base-Backbone interact. energy: -0.398 local terms energy: -195.482074 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -592.426634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426634 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -180.409 Base-Backbone interact. energy: 1.093 local terms energy: -177.466683 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.555 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -569.255593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255593 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.410 local terms energy: -184.998871 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -538.153430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153430 (E_RNA) where: Base-Base interactions energy: -363.290 where: short stacking energy: -180.780 Base-Backbone interact. energy: -0.098 local terms energy: -174.765856 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -474.598600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598600 (E_RNA) where: Base-Base interactions energy: -316.729 where: short stacking energy: -161.795 Base-Backbone interact. energy: -1.135 local terms energy: -156.734434 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -461.683314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.683314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683314 (E_RNA) where: Base-Base interactions energy: -286.853 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.445 local terms energy: -174.384948 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -30.767 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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -365.513849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.513849 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.244 local terms energy: -143.841839 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -18.684 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -289.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.968149 (E_RNA) where: Base-Base interactions energy: -164.877 where: short stacking energy: -95.105 Base-Backbone interact. energy: 5.623 local terms energy: -130.714087 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -223.537240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537240 (E_RNA) where: Base-Base interactions energy: -118.131 where: short stacking energy: -69.243 Base-Backbone interact. energy: -1.398 local terms energy: -104.008592 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -4.212 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: 32 Temperature: 0.900000 Total energy: -694.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.306502 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -196.882 Base-Backbone interact. energy: -0.074 local terms energy: -197.728457 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -30.650 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -657.398980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.398980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.398980 (E_RNA) where: Base-Base interactions energy: -470.475 where: short stacking energy: -188.594 Base-Backbone interact. energy: 1.272 local terms energy: -188.195500 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -578.424960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424960 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -183.689 Base-Backbone interact. energy: 3.721 local terms energy: -185.532068 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -598.598216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598216 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -188.843 Base-Backbone interact. energy: -1.014 local terms energy: -190.883083 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -530.352404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352404 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -171.956 Base-Backbone interact. energy: 0.049 local terms energy: -173.779759 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -462.981277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.981277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.981277 (E_RNA) where: Base-Base interactions energy: -310.588 where: short stacking energy: -128.027 Base-Backbone interact. energy: 0.150 local terms energy: -152.543204 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -465.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994376 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -135.815 Base-Backbone interact. energy: -1.524 local terms energy: -153.541091 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -358.470368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.470368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.470368 (E_RNA) where: Base-Base interactions energy: -207.488 where: short stacking energy: -109.099 Base-Backbone interact. energy: -1.338 local terms energy: -149.644245 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -255.957354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.957354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.957354 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.122 local terms energy: -124.499175 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -6.862 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -222.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.868747 (E_RNA) where: Base-Base interactions energy: -113.803 where: short stacking energy: -65.537 Base-Backbone interact. energy: -0.911 local terms energy: -108.154907 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -2.300 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -700.556223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.556223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.556223 (E_RNA) where: Base-Base interactions energy: -497.053 where: short stacking energy: -202.835 Base-Backbone interact. energy: -0.788 local terms energy: -202.715035 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -55.285 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -654.877165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.877165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.877165 (E_RNA) where: Base-Base interactions energy: -461.293 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.213 local terms energy: -193.370766 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -592.746924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746924 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.754 local terms energy: -196.329323 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -594.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169489 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -187.400 Base-Backbone interact. energy: -1.275 local terms energy: -187.101091 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.233 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.143244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143244 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.282 local terms energy: -173.167249 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -42.920 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -486.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115981 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.486 local terms energy: -148.105296 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -411.042784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.042784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.042784 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -100.362 Base-Backbone interact. energy: -1.167 local terms energy: -147.783025 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -17.871 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -366.358114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.358114 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -111.727 Base-Backbone interact. energy: 1.208 local terms energy: -144.874669 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -261.513252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.513252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.513252 (E_RNA) where: Base-Base interactions energy: -134.656 where: short stacking energy: -77.632 Base-Backbone interact. energy: 1.929 local terms energy: -128.785572 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -16.176 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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -244.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.111329 (E_RNA) where: Base-Base interactions energy: -127.549 where: short stacking energy: -70.274 Base-Backbone interact. energy: -1.511 local terms energy: -115.051479 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: 3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -699.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.481153 (E_RNA) where: Base-Base interactions energy: -497.648 where: short stacking energy: -205.789 Base-Backbone interact. energy: -0.609 local terms energy: -201.223524 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -687.336947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.336947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.336947 (E_RNA) where: Base-Base interactions energy: -481.412 where: short stacking energy: -196.637 Base-Backbone interact. energy: -0.508 local terms energy: -205.417379 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -602.340091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340091 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.251 local terms energy: -178.624493 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -570.681644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681644 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -173.006 Base-Backbone interact. energy: -1.047 local terms energy: -168.853177 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -46.354 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -526.617357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617357 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -154.090 Base-Backbone interact. energy: -1.216 local terms energy: -178.531342 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -499.037674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.037674 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.976 local terms energy: -169.956340 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -432.142020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.142020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142020 (E_RNA) where: Base-Base interactions energy: -293.912 where: short stacking energy: -121.140 Base-Backbone interact. energy: -1.270 local terms energy: -136.960222 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -353.072613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.072613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.072613 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.623 local terms energy: -130.681404 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -270.001856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.001856 (E_RNA) where: Base-Base interactions energy: -154.571 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.812 local terms energy: -114.619635 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -12.212 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: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -252.245724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.245724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.245724 (E_RNA) where: Base-Base interactions energy: -142.960 where: short stacking energy: -83.373 Base-Backbone interact. energy: 1.915 local terms energy: -111.200889 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -698.051667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.051667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.051667 (E_RNA) where: Base-Base interactions energy: -496.124 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.173 local terms energy: -201.755231 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -679.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.341447 (E_RNA) where: Base-Base interactions energy: -480.940 where: short stacking energy: -210.501 Base-Backbone interact. energy: -0.585 local terms energy: -197.816696 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -608.413234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413234 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -178.390 Base-Backbone interact. energy: -0.346 local terms energy: -200.439928 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -568.613417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613417 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -160.557 Base-Backbone interact. energy: 2.315 local terms energy: -163.981674 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -33.111 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -544.176128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.176128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.176128 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -175.946 Base-Backbone interact. energy: 0.348 local terms energy: -178.768736 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.261 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -517.933471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.933471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933471 (E_RNA) where: Base-Base interactions energy: -359.691 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.143 local terms energy: -158.099509 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -449.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392239 (E_RNA) where: Base-Base interactions energy: -300.660 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.836 local terms energy: -147.896000 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -31.219 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -275.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904238 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -85.371 Base-Backbone interact. energy: -1.298 local terms energy: -130.152618 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -295.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.767657 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -94.007 Base-Backbone interact. energy: 6.462 local terms energy: -108.591148 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -268.407559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.407559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407559 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -61.175 Base-Backbone interact. energy: -1.475 local terms energy: -131.921272 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -694.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.144558 (E_RNA) where: Base-Base interactions energy: -493.205 where: short stacking energy: -200.265 Base-Backbone interact. energy: -0.960 local terms energy: -199.979031 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -685.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.620773 (E_RNA) where: Base-Base interactions energy: -484.420 where: short stacking energy: -193.705 Base-Backbone interact. energy: -1.061 local terms energy: -200.139785 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -596.152634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.152634 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -175.003 Base-Backbone interact. energy: -2.739 local terms energy: -192.446749 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.759288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759288 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -159.995 Base-Backbone interact. energy: -1.029 local terms energy: -169.737615 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -543.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268956 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -164.826 Base-Backbone interact. energy: -1.062 local terms energy: -183.600428 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -512.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883249 (E_RNA) where: Base-Base interactions energy: -353.541 where: short stacking energy: -170.049 Base-Backbone interact. energy: -1.177 local terms energy: -158.165328 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -41.238 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -426.708574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.708574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.708574 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.343 local terms energy: -151.547788 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -21.205 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -316.545591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.545591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.545591 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -106.411 Base-Backbone interact. energy: 0.498 local terms energy: -121.858043 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -256.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259427 (E_RNA) where: Base-Base interactions energy: -118.500 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.060 local terms energy: -137.699507 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -11.607 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -240.038705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.038705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.038705 (E_RNA) where: Base-Base interactions energy: -113.486 where: short stacking energy: -67.633 Base-Backbone interact. energy: 1.369 local terms energy: -127.922182 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -694.105874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.105874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.105874 (E_RNA) where: Base-Base interactions energy: -497.493 where: short stacking energy: -199.703 Base-Backbone interact. energy: -1.521 local terms energy: -195.092194 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -52.628 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -683.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.243367 (E_RNA) where: Base-Base interactions energy: -499.368 where: short stacking energy: -198.395 Base-Backbone interact. energy: -0.312 local terms energy: -183.563191 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -618.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.695806 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -180.948 Base-Backbone interact. energy: -1.141 local terms energy: -199.716753 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -575.179209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179209 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -160.284 Base-Backbone interact. energy: 1.490 local terms energy: -173.453432 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -37.124 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -504.901158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901158 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.382 local terms energy: -162.528835 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -529.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908611 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.457 local terms energy: -164.688051 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -23.886 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -386.190024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.190024 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.746 local terms energy: -146.987807 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -29.577 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -310.628460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.628460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.628460 (E_RNA) where: Base-Base interactions energy: -169.024 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.359 local terms energy: -141.245036 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -273.525452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525452 (E_RNA) where: Base-Base interactions energy: -151.863 where: short stacking energy: -73.220 Base-Backbone interact. energy: -0.328 local terms energy: -121.334534 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -238.861720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.861720 (E_RNA) where: Base-Base interactions energy: -113.876 where: short stacking energy: -59.545 Base-Backbone interact. energy: -0.468 local terms energy: -124.517087 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: 9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -696.497210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.497210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.497210 (E_RNA) where: Base-Base interactions energy: -496.745 where: short stacking energy: -198.087 Base-Backbone interact. energy: -1.058 local terms energy: -198.694323 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -694.890896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.890896 (E_RNA) where: Base-Base interactions energy: -507.245 where: short stacking energy: -197.151 Base-Backbone interact. energy: -0.067 local terms energy: -187.578445 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -594.375410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375410 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -191.586 Base-Backbone interact. energy: -1.475 local terms energy: -177.884081 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -52.897 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -580.973022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973022 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -178.133 Base-Backbone interact. energy: -1.812 local terms energy: -156.289014 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -41.102 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: 38 Temperature: 1.100000 Total energy: -538.904690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.904690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904690 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -161.514 Base-Backbone interact. energy: -2.068 local terms energy: -168.541125 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -483.163681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.163681 (E_RNA) where: Base-Base interactions energy: -328.700 where: short stacking energy: -131.853 Base-Backbone interact. energy: -2.717 local terms energy: -151.746347 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -394.875394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.875394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.875394 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -121.955 Base-Backbone interact. energy: 1.042 local terms energy: -144.153091 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -296.879427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.879427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.879427 (E_RNA) where: Base-Base interactions energy: -165.197 where: short stacking energy: -97.345 Base-Backbone interact. energy: 0.353 local terms energy: -132.035971 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -19.829 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -259.299012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299012 (E_RNA) where: Base-Base interactions energy: -155.967 where: short stacking energy: -75.278 Base-Backbone interact. energy: 0.499 local terms energy: -103.831500 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -230.288919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.288919 (E_RNA) where: Base-Base interactions energy: -121.456 where: short stacking energy: -76.695 Base-Backbone interact. energy: -1.605 local terms energy: -107.227029 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -698.136159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.136159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.136159 (E_RNA) where: Base-Base interactions energy: -492.962 where: short stacking energy: -203.405 Base-Backbone interact. energy: -0.778 local terms energy: -204.395530 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -56.966 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -682.298129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.298129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.298129 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -209.138 Base-Backbone interact. energy: -0.958 local terms energy: -188.821089 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -578.019846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019846 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.853 local terms energy: -179.179708 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -45.616 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -596.216757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216757 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -177.181 Base-Backbone interact. energy: 0.776 local terms energy: -181.774695 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -535.784997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784997 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.346 local terms energy: -168.444494 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -517.863768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863768 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.043 local terms energy: -159.360452 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -37.982 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -368.808774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808774 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.692 local terms energy: -141.165671 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -280.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.041984 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.740 local terms energy: -117.769495 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -17.460 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -292.580316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.580316 (E_RNA) where: Base-Base interactions energy: -177.842 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.747 local terms energy: -113.991075 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -224.537428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.537428 (E_RNA) where: Base-Base interactions energy: -120.925 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.186 local terms energy: -103.426125 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -695.607280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.607280 (E_RNA) where: Base-Base interactions energy: -488.150 where: short stacking energy: -202.129 Base-Backbone interact. energy: 0.228 local terms energy: -207.685508 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -687.447201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.447201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.447201 (E_RNA) where: Base-Base interactions energy: -495.198 where: short stacking energy: -196.251 Base-Backbone interact. energy: -0.787 local terms energy: -191.462710 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -629.053716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.053716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.053716 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -178.608 Base-Backbone interact. energy: -1.308 local terms energy: -195.595760 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -44.918 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -577.192818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192818 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -161.327 Base-Backbone interact. energy: -2.286 local terms energy: -178.160487 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -522.403707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403707 (E_RNA) where: Base-Base interactions energy: -354.303 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.416 local terms energy: -167.685144 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -525.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648555 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.629 local terms energy: -158.272202 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -364.208133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.208133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.208133 (E_RNA) where: Base-Base interactions energy: -230.724 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.662 local terms energy: -132.822083 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -360.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.645091 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -120.209 Base-Backbone interact. energy: -1.702 local terms energy: -155.421166 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -296.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180042 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -90.942 Base-Backbone interact. energy: -0.832 local terms energy: -118.903780 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.185 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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -181.563580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.563580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.563580 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -35.776 Base-Backbone interact. energy: 1.368 local terms energy: -112.405815 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -697.348858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.348858 (E_RNA) where: Base-Base interactions energy: -485.463 where: short stacking energy: -196.889 Base-Backbone interact. energy: -1.110 local terms energy: -210.775658 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -693.151458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.151458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.151458 (E_RNA) where: Base-Base interactions energy: -502.593 where: short stacking energy: -194.753 Base-Backbone interact. energy: -1.470 local terms energy: -189.088491 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -53.485 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -616.734461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.734461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.734461 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -179.809 Base-Backbone interact. energy: 0.914 local terms energy: -182.511694 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -41.786 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -544.590567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590567 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -160.508 Base-Backbone interact. energy: -1.006 local terms energy: -167.996055 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -38.357 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -552.766822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766822 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.980 local terms energy: -158.178526 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -508.536241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.536241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536241 (E_RNA) where: Base-Base interactions energy: -352.305 where: short stacking energy: -146.417 Base-Backbone interact. energy: 0.465 local terms energy: -156.695631 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -358.000370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000370 (E_RNA) where: Base-Base interactions energy: -208.145 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.201 local terms energy: -149.654020 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -312.194944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.194944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.194944 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.163 local terms energy: -129.059756 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -331.907300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907300 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -93.029 Base-Backbone interact. energy: 0.171 local terms energy: -131.109672 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -11.443 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: 41 Temperature: 1.350000 Total energy: -166.689086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.689086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.689086 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.536 local terms energy: -115.496542 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -15.595 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -702.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.362136 (E_RNA) where: Base-Base interactions energy: -502.737 where: short stacking energy: -215.948 Base-Backbone interact. energy: -0.063 local terms energy: -199.562440 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -689.538620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.538620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.538620 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -205.057 Base-Backbone interact. energy: -1.192 local terms energy: -197.030504 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -617.128900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.128900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128900 (E_RNA) where: Base-Base interactions energy: -444.868 where: short stacking energy: -182.311 Base-Backbone interact. energy: 3.064 local terms energy: -175.324740 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.924285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924285 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.933 local terms energy: -166.618278 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.620 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -589.334369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334369 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -187.049 Base-Backbone interact. energy: -0.152 local terms energy: -183.680661 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -56.275 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -500.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.634807 (E_RNA) where: Base-Base interactions energy: -344.972 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.395 local terms energy: -155.267439 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -37.530 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -413.069884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.069884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.069884 (E_RNA) where: Base-Base interactions energy: -261.722 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.777 local terms energy: -150.570297 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -318.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956598 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.300 local terms energy: -133.363271 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -19.054 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -317.669088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.669088 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.241 local terms energy: -132.529570 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -17.606 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: 42 Temperature: 1.350000 Total energy: -165.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743779 (E_RNA) where: Base-Base interactions energy: -64.180 where: short stacking energy: -45.808 Base-Backbone interact. energy: -1.129 local terms energy: -100.434422 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -14.505 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -696.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.765825 (E_RNA) where: Base-Base interactions energy: -480.451 where: short stacking energy: -206.303 Base-Backbone interact. energy: -0.991 local terms energy: -215.323415 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -64.300 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -698.710305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.710305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.710305 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.803 local terms energy: -206.558364 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -580.813107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813107 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -167.862 Base-Backbone interact. energy: 0.652 local terms energy: -172.896013 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -591.870697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870697 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -184.972 Base-Backbone interact. energy: 0.729 local terms energy: -193.617886 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -58.791 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -553.301730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301730 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.214 local terms energy: -162.111376 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.131 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -522.202959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.202959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202959 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -158.132 Base-Backbone interact. energy: -2.270 local terms energy: -156.035359 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -31.926 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -392.233388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.233388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.233388 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -113.721 Base-Backbone interact. energy: 1.528 local terms energy: -150.611012 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -321.690824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.690824 (E_RNA) where: Base-Base interactions energy: -191.857 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.010 local terms energy: -129.823775 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -327.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521514 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.529 local terms energy: -131.557003 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -178.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.184754 (E_RNA) where: Base-Base interactions energy: -79.627 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.172 local terms energy: -98.384991 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -1.427 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -703.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.600880 (E_RNA) where: Base-Base interactions energy: -506.676 where: short stacking energy: -212.841 Base-Backbone interact. energy: -0.928 local terms energy: -195.996824 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -59.555 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -684.678020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.678020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.678020 (E_RNA) where: Base-Base interactions energy: -482.326 where: short stacking energy: -192.813 Base-Backbone interact. energy: -0.224 local terms energy: -202.128021 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -590.283551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283551 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.093 local terms energy: -191.803258 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -58.162 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -580.097534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097534 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -161.353 Base-Backbone interact. energy: -2.048 local terms energy: -167.770328 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -552.266862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266862 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.400 local terms energy: -172.672209 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -523.526784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526784 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -160.594 Base-Backbone interact. energy: 3.588 local terms energy: -168.978595 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.606 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -379.995305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.995305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.995305 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.194 local terms energy: -137.905824 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -23.391 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -295.597221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.597221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.597221 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.696 local terms energy: -124.975040 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -328.415182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415182 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -100.548 Base-Backbone interact. energy: -1.077 local terms energy: -131.687592 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -185.656867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.656867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.656867 (E_RNA) where: Base-Base interactions energy: -73.382 where: short stacking energy: -58.518 Base-Backbone interact. energy: 0.924 local terms energy: -113.199141 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -4.261 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -695.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.800765 (E_RNA) where: Base-Base interactions energy: -498.243 where: short stacking energy: -211.881 Base-Backbone interact. energy: 1.382 local terms energy: -198.939087 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -698.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.273181 (E_RNA) where: Base-Base interactions energy: -497.948 where: short stacking energy: -209.295 Base-Backbone interact. energy: -0.064 local terms energy: -200.261514 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -608.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826290 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.085 local terms energy: -180.943810 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -30.804 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -581.869686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869686 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -169.658 Base-Backbone interact. energy: -3.164 local terms energy: -182.988445 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -545.747199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747199 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.417 local terms energy: -158.935872 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -40.707 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -517.784194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784194 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.102 local terms energy: -161.684927 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -28.406 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -373.667348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.667348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.667348 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -110.505 Base-Backbone interact. energy: 0.242 local terms energy: -133.623994 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -311.848833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.848833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.848833 (E_RNA) where: Base-Base interactions energy: -198.850 where: short stacking energy: -111.383 Base-Backbone interact. energy: -0.480 local terms energy: -112.518460 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -248.376285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.376285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376285 (E_RNA) where: Base-Base interactions energy: -124.913 where: short stacking energy: -89.308 Base-Backbone interact. energy: 3.311 local terms energy: -126.774955 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -12.783 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -175.406712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.406712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.406712 (E_RNA) where: Base-Base interactions energy: -87.463 where: short stacking energy: -65.662 Base-Backbone interact. energy: -1.815 local terms energy: -86.128305 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -1.232 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -699.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.027676 (E_RNA) where: Base-Base interactions energy: -499.185 where: short stacking energy: -210.493 Base-Backbone interact. energy: -1.272 local terms energy: -198.570903 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -681.887986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.887986 (E_RNA) where: Base-Base interactions energy: -484.223 where: short stacking energy: -211.344 Base-Backbone interact. energy: -0.258 local terms energy: -197.407130 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -59.008 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -624.720587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.720587 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.674 local terms energy: -189.420326 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -602.162483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162483 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -180.567 Base-Backbone interact. energy: -1.080 local terms energy: -171.836435 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -24.321 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -526.374565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374565 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -164.642 Base-Backbone interact. energy: 0.361 local terms energy: -178.607641 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -41.459 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: 46 Temperature: 1.150000 Total energy: -532.176221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176221 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.744 local terms energy: -164.176140 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -414.621456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.621456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621456 (E_RNA) where: Base-Base interactions energy: -276.909 where: short stacking energy: -137.551 Base-Backbone interact. energy: 0.785 local terms energy: -138.497330 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -25.875 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.329187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.329187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329187 (E_RNA) where: Base-Base interactions energy: -186.129 where: short stacking energy: -102.377 Base-Backbone interact. energy: 0.712 local terms energy: -134.912572 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -19.710 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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -259.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.392233 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -73.763 Base-Backbone interact. energy: 1.410 local terms energy: -113.345313 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.482 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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -177.960658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.960658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.960658 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -42.593 Base-Backbone interact. energy: -1.287 local terms energy: -111.103415 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: 4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -702.431408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.431408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.431408 (E_RNA) where: Base-Base interactions energy: -496.197 where: short stacking energy: -210.462 Base-Backbone interact. energy: -0.425 local terms energy: -205.808611 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -678.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.610019 (E_RNA) where: Base-Base interactions energy: -471.912 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.246 local terms energy: -206.452218 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -627.187106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.187106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.187106 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -193.721 Base-Backbone interact. energy: -0.626 local terms energy: -190.843356 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -567.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138973 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -149.781 Base-Backbone interact. energy: -1.740 local terms energy: -181.314480 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.242800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.242800 (E_RNA) where: Base-Base interactions energy: -377.688 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.530 local terms energy: -165.024553 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.729 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -533.965071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965071 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -160.672 Base-Backbone interact. energy: -1.323 local terms energy: -165.176077 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -42.959 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -418.076819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.076819 (E_RNA) where: Base-Base interactions energy: -272.078 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.104 local terms energy: -145.894765 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -27.375 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -302.906277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906277 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -95.032 Base-Backbone interact. energy: -0.384 local terms energy: -137.679459 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -243.701965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.701965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.701965 (E_RNA) where: Base-Base interactions energy: -117.992 where: short stacking energy: -68.696 Base-Backbone interact. energy: -0.061 local terms energy: -125.648428 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -8.460 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -176.466370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.466370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.466370 (E_RNA) where: Base-Base interactions energy: -68.418 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.260 local terms energy: -107.788958 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -701.923877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.923877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.923877 (E_RNA) where: Base-Base interactions energy: -497.887 where: short stacking energy: -214.808 Base-Backbone interact. energy: -0.500 local terms energy: -203.536692 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -696.776985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.776985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.776985 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -204.691 Base-Backbone interact. energy: -0.095 local terms energy: -206.778177 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -632.829198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.829198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.829198 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -191.093 Base-Backbone interact. energy: -0.730 local terms energy: -210.567893 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -554.335428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335428 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -163.472 Base-Backbone interact. energy: -3.052 local terms energy: -167.857839 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -21.144 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -557.413190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413190 (E_RNA) where: Base-Base interactions energy: -386.045 where: short stacking energy: -176.929 Base-Backbone interact. energy: 1.658 local terms energy: -173.026505 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.914 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -516.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.771723 (E_RNA) where: Base-Base interactions energy: -354.268 where: short stacking energy: -161.730 Base-Backbone interact. energy: -1.067 local terms energy: -161.435954 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -402.046117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.046117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.046117 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -111.328 Base-Backbone interact. energy: 0.970 local terms energy: -139.686481 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -22.528 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -319.607220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.607220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.607220 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.352 local terms energy: -123.993748 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -200.319366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.319366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.319366 (E_RNA) where: Base-Base interactions energy: -68.557 where: short stacking energy: -56.658 Base-Backbone interact. energy: 2.858 local terms energy: -134.620742 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -273.489044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.489044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.489044 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.452 local terms energy: -131.643977 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -697.708499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.708499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.708499 (E_RNA) where: Base-Base interactions energy: -497.257 where: short stacking energy: -211.166 Base-Backbone interact. energy: -0.271 local terms energy: -200.180416 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -705.585040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.585040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.585040 (E_RNA) where: Base-Base interactions energy: -495.657 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.311 local terms energy: -209.617767 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -56.705 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -649.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.306009 (E_RNA) where: Base-Base interactions energy: -445.726 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.005 local terms energy: -203.574343 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -561.606103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606103 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.137 local terms energy: -182.769295 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -554.248006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248006 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.759 local terms energy: -167.332241 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -39.988 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -452.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.363472 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -130.682 Base-Backbone interact. energy: -1.424 local terms energy: -154.976750 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -501.242315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242315 (E_RNA) where: Base-Base interactions energy: -346.368 where: short stacking energy: -138.376 Base-Backbone interact. energy: -0.994 local terms energy: -153.880090 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -309.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.025644 (E_RNA) where: Base-Base interactions energy: -165.454 where: short stacking energy: -86.334 Base-Backbone interact. energy: -1.483 local terms energy: -142.088902 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -189.494717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.494717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494717 (E_RNA) where: Base-Base interactions energy: -75.904 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.995 local terms energy: -112.595341 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -257.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.966676 (E_RNA) where: Base-Base interactions energy: -146.756 where: short stacking energy: -76.113 Base-Backbone interact. energy: -1.233 local terms energy: -109.978404 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -715.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.103732 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -202.517 Base-Backbone interact. energy: -1.237 local terms energy: -216.248781 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -35.150 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -688.923674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.923674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.923674 (E_RNA) where: Base-Base interactions energy: -496.180 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.407 local terms energy: -192.336797 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -59.563 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -646.220625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.220625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.220625 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -198.752 Base-Backbone interact. energy: 0.683 local terms energy: -198.593206 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -554.441403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.441403 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -166.037 Base-Backbone interact. energy: 0.067 local terms energy: -173.151178 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -510.829882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829882 (E_RNA) where: Base-Base interactions energy: -350.605 where: short stacking energy: -156.508 Base-Backbone interact. energy: -1.071 local terms energy: -159.154698 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -458.939142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.939142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.939142 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.827 local terms energy: -141.222978 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -523.791386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791386 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -155.071 Base-Backbone interact. energy: -1.714 local terms energy: -159.475347 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -329.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.564451 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -108.552 Base-Backbone interact. energy: -1.378 local terms energy: -130.985161 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -314.477347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.477347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.477347 (E_RNA) where: Base-Base interactions energy: -178.885 where: short stacking energy: -82.884 Base-Backbone interact. energy: 0.933 local terms energy: -136.524592 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -187.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.989545 (E_RNA) where: Base-Base interactions energy: -74.931 where: short stacking energy: -67.203 Base-Backbone interact. energy: 0.499 local terms energy: -113.557523 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -705.788336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.788336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.788336 (E_RNA) where: Base-Base interactions energy: -503.561 where: short stacking energy: -214.173 Base-Backbone interact. energy: -0.641 local terms energy: -201.586637 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -689.089634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089634 (E_RNA) where: Base-Base interactions energy: -491.036 where: short stacking energy: -204.654 Base-Backbone interact. energy: -0.258 local terms energy: -197.795471 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -642.594608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.594608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.594608 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -192.071 Base-Backbone interact. energy: -0.386 local terms energy: -205.297458 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -540.886020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886020 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -171.408 Base-Backbone interact. energy: -1.094 local terms energy: -170.657877 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -27.495 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -525.813116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.813116 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -164.455 Base-Backbone interact. energy: 1.358 local terms energy: -145.738251 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.914 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -520.869865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869865 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -161.724 Base-Backbone interact. energy: 0.472 local terms energy: -161.481174 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -429.880574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.880574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.880574 (E_RNA) where: Base-Base interactions energy: -284.906 where: short stacking energy: -127.277 Base-Backbone interact. energy: 2.400 local terms energy: -147.373988 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -339.445671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.445671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445671 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -95.784 Base-Backbone interact. energy: 0.053 local terms energy: -125.546836 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -312.055413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.055413 (E_RNA) where: Base-Base interactions energy: -170.408 where: short stacking energy: -99.385 Base-Backbone interact. energy: -2.055 local terms energy: -139.592441 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -19.987 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: 51 Temperature: 1.350000 Total energy: -181.169457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.169457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.169457 (E_RNA) where: Base-Base interactions energy: -70.169 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.436 local terms energy: -110.563931 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -695.597521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.597521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.597521 (E_RNA) where: Base-Base interactions energy: -496.400 where: short stacking energy: -214.007 Base-Backbone interact. energy: -0.015 local terms energy: -199.182248 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -685.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.586914 (E_RNA) where: Base-Base interactions energy: -487.096 where: short stacking energy: -200.799 Base-Backbone interact. energy: -0.181 local terms energy: -198.309850 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -58.260 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -662.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.673019 (E_RNA) where: Base-Base interactions energy: -466.226 where: short stacking energy: -203.689 Base-Backbone interact. energy: -0.430 local terms energy: -196.017082 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -21.738 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -539.991198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991198 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.854 local terms energy: -177.964518 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -544.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532019 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -161.503 Base-Backbone interact. energy: 2.468 local terms energy: -175.666019 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -478.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.396257 (E_RNA) where: Base-Base interactions energy: -310.812 where: short stacking energy: -143.215 Base-Backbone interact. energy: -2.872 local terms energy: -164.712562 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -446.636741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.636741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.636741 (E_RNA) where: Base-Base interactions energy: -317.438 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.830 local terms energy: -128.368834 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -388.610305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610305 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.637 local terms energy: -130.333434 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -299.894687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.894687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.894687 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.312 local terms energy: -137.079684 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -211.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.166349 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.435 local terms energy: -108.315016 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -703.630810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.630810 (E_RNA) where: Base-Base interactions energy: -498.851 where: short stacking energy: -208.675 Base-Backbone interact. energy: -1.368 local terms energy: -203.411596 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -60.131 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -684.530682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.530682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.530682 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -204.701 Base-Backbone interact. energy: -0.506 local terms energy: -202.027203 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -55.111 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -650.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.714757 (E_RNA) where: Base-Base interactions energy: -460.542 where: short stacking energy: -190.383 Base-Backbone interact. energy: -2.186 local terms energy: -187.986649 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.546 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.910378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910378 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.543 local terms energy: -172.059880 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -43.294 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -528.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.242808 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.637 local terms energy: -164.620350 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -485.485946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485946 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.617 local terms energy: -154.761756 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -459.757857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757857 (E_RNA) where: Base-Base interactions energy: -308.672 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.558 local terms energy: -150.528528 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -33.342 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -427.971554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971554 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.541 local terms energy: -144.119740 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -298.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.045838 (E_RNA) where: Base-Base interactions energy: -175.994 where: short stacking energy: -106.960 Base-Backbone interact. energy: -1.526 local terms energy: -120.525747 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -18.426 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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -176.746798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.746798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.746798 (E_RNA) where: Base-Base interactions energy: -54.926 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.062 local terms energy: -121.758693 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -697.946897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.946897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.946897 (E_RNA) where: Base-Base interactions energy: -500.275 where: short stacking energy: -212.708 Base-Backbone interact. energy: -0.148 local terms energy: -197.523469 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -682.083826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.083826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.083826 (E_RNA) where: Base-Base interactions energy: -484.178 where: short stacking energy: -204.358 Base-Backbone interact. energy: -0.083 local terms energy: -197.822918 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -641.129044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.129044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.129044 (E_RNA) where: Base-Base interactions energy: -452.392 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.078 local terms energy: -188.659421 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -547.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493145 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -164.170 Base-Backbone interact. energy: -1.629 local terms energy: -182.523899 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -46.643 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: 54 Temperature: 1.100000 Total energy: -549.249472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249472 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -168.239 Base-Backbone interact. energy: -1.057 local terms energy: -171.490700 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -477.737667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737667 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -131.065 Base-Backbone interact. energy: -1.125 local terms energy: -143.415254 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -451.727574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.727574 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -133.979 Base-Backbone interact. energy: 0.289 local terms energy: -148.892509 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -433.998267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.998267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.998267 (E_RNA) where: Base-Base interactions energy: -281.762 where: short stacking energy: -131.675 Base-Backbone interact. energy: -1.922 local terms energy: -150.314251 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -28.056 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -198.406567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.406567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.406567 (E_RNA) where: Base-Base interactions energy: -75.218 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.124 local terms energy: -123.064610 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -5.775 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -173.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.669229 (E_RNA) where: Base-Base interactions energy: -62.788 where: short stacking energy: -46.098 Base-Backbone interact. energy: 0.150 local terms energy: -111.031494 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -693.882345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.882345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.882345 (E_RNA) where: Base-Base interactions energy: -488.035 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.316 local terms energy: -205.531464 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -688.879403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.879403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.879403 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -207.770 Base-Backbone interact. energy: -0.670 local terms energy: -201.629753 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -639.563188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.563188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.563188 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -189.657 Base-Backbone interact. energy: -0.158 local terms energy: -194.276628 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.735 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -542.440301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.440301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440301 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -166.192 Base-Backbone interact. energy: 0.242 local terms energy: -176.656948 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -42.219 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: 55 Temperature: 1.100000 Total energy: -535.680925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680925 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.198 local terms energy: -182.944607 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -45.231 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -465.364805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.364805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.364805 (E_RNA) where: Base-Base interactions energy: -300.078 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.350 local terms energy: -164.937453 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -482.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.488447 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.570 local terms energy: -156.883929 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -402.901486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.901486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.901486 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -125.240 Base-Backbone interact. energy: 0.076 local terms energy: -140.651459 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -184.145233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.145233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.145233 (E_RNA) where: Base-Base interactions energy: -75.984 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.718 local terms energy: -107.442923 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -1.421 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -189.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966415 (E_RNA) where: Base-Base interactions energy: -76.235 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.461 local terms energy: -113.270686 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -707.443230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.443230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.443230 (E_RNA) where: Base-Base interactions energy: -504.517 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.308 local terms energy: -202.618292 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -59.210 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -698.824542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.824542 (E_RNA) where: Base-Base interactions energy: -491.275 where: short stacking energy: -212.966 Base-Backbone interact. energy: -1.288 local terms energy: -206.261119 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -56.051 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -636.260449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.260449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.260449 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -204.274 Base-Backbone interact. energy: -0.625 local terms energy: -187.062928 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -544.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078216 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.906 local terms energy: -165.556259 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -535.953157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953157 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -163.927 Base-Backbone interact. energy: 0.172 local terms energy: -177.393544 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -466.825367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825367 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.249 local terms energy: -159.231049 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -495.410254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.410254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410254 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.274 local terms energy: -135.053707 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -387.600484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.600484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.600484 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.329 local terms energy: -137.300939 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -200.014540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.014540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.014540 (E_RNA) where: Base-Base interactions energy: -90.762 where: short stacking energy: -40.123 Base-Backbone interact. energy: 0.193 local terms energy: -109.445790 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: 5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -175.875329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.875329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.875329 (E_RNA) where: Base-Base interactions energy: -72.681 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.351 local terms energy: -102.843595 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: 1.717 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -696.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.167313 (E_RNA) where: Base-Base interactions energy: -500.464 where: short stacking energy: -209.379 Base-Backbone interact. energy: -0.031 local terms energy: -195.672213 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -694.738277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738277 (E_RNA) where: Base-Base interactions energy: -497.663 where: short stacking energy: -214.203 Base-Backbone interact. energy: -0.692 local terms energy: -196.383494 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -56.216 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -643.373811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.373811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.373811 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.474 local terms energy: -202.695992 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -56.793 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -571.626299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626299 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.510 local terms energy: -168.172949 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -532.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624061 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.792 local terms energy: -157.278159 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -37.279 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524797 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.728 local terms energy: -159.730724 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -464.619809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.619809 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.655 local terms energy: -138.359624 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -419.411262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.411262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.411262 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.494 local terms energy: -137.592480 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -11.319 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -209.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.364559 (E_RNA) where: Base-Base interactions energy: -86.204 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.433 local terms energy: -122.727473 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.633 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -167.192145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.192145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.192145 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.795 local terms energy: -114.293295 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: 5.584 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -693.973086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973086 (E_RNA) where: Base-Base interactions energy: -488.845 where: short stacking energy: -212.952 Base-Backbone interact. energy: -0.530 local terms energy: -204.598219 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -691.291940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.291940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.291940 (E_RNA) where: Base-Base interactions energy: -506.834 where: short stacking energy: -216.796 Base-Backbone interact. energy: -0.017 local terms energy: -184.441055 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -55.386 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -599.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942734 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -186.609 Base-Backbone interact. energy: 0.142 local terms energy: -181.112216 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -638.250432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.250432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.250432 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.800 local terms energy: -190.804189 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -552.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.883342 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.770 local terms energy: -165.060798 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -490.949331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.949331 (E_RNA) where: Base-Base interactions energy: -325.600 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.766 local terms energy: -164.582989 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -22.588 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -423.007680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007680 (E_RNA) where: Base-Base interactions energy: -283.193 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.737 local terms energy: -139.077309 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -464.932274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.932274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932274 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -128.929 Base-Backbone interact. energy: 1.785 local terms energy: -148.879787 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -174.452884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.452884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.452884 (E_RNA) where: Base-Base interactions energy: -63.649 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.485 local terms energy: -110.318933 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: 7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -250.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.371513 (E_RNA) where: Base-Base interactions energy: -130.403 where: short stacking energy: -82.328 Base-Backbone interact. energy: -1.361 local terms energy: -118.607407 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -2.395 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -686.851323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.851323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.851323 (E_RNA) where: Base-Base interactions energy: -485.216 where: short stacking energy: -204.714 Base-Backbone interact. energy: 0.588 local terms energy: -202.223176 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -25.985 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -696.897664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.897664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.897664 (E_RNA) where: Base-Base interactions energy: -494.748 where: short stacking energy: -203.222 Base-Backbone interact. energy: -0.432 local terms energy: -201.717291 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -592.767675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767675 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -180.867 Base-Backbone interact. energy: 0.675 local terms energy: -178.148846 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -632.184068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.184068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184068 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -190.704 Base-Backbone interact. energy: -0.329 local terms energy: -195.022977 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -546.796669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796669 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.510 local terms energy: -176.021495 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -47.466 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -499.649640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649640 (E_RNA) where: Base-Base interactions energy: -343.688 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.693 local terms energy: -156.654877 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -403.757262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757262 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.862 local terms energy: -136.574235 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -20.593 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -449.247951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.247951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247951 (E_RNA) where: Base-Base interactions energy: -304.877 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.401 local terms energy: -143.969896 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -207.755080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.755080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.755080 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -67.040 Base-Backbone interact. energy: 0.168 local terms energy: -101.362472 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -258.453776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.453776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453776 (E_RNA) where: Base-Base interactions energy: -134.166 where: short stacking energy: -86.840 Base-Backbone interact. energy: 2.267 local terms energy: -126.555607 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -700.512679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.512679 (E_RNA) where: Base-Base interactions energy: -493.451 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.802 local terms energy: -206.259307 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -681.469970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.469970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.469970 (E_RNA) where: Base-Base interactions energy: -477.590 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.179 local terms energy: -203.701277 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -640.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.221155 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -195.418 Base-Backbone interact. energy: -0.389 local terms energy: -194.042719 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -584.664066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664066 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -177.583 Base-Backbone interact. energy: -0.609 local terms energy: -174.705810 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -562.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496507 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.393 local terms energy: -165.619806 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.946 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -494.330851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.330851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330851 (E_RNA) where: Base-Base interactions energy: -315.949 where: short stacking energy: -151.622 Base-Backbone interact. energy: 0.899 local terms energy: -179.280946 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.873 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -401.424273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424273 (E_RNA) where: Base-Base interactions energy: -268.022 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.640 local terms energy: -132.762203 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -359.024461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024461 (E_RNA) where: Base-Base interactions energy: -225.732 where: short stacking energy: -97.734 Base-Backbone interact. energy: 0.019 local terms energy: -133.312013 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -250.655455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.655455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.655455 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -74.742 Base-Backbone interact. energy: -2.278 local terms energy: -127.013177 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -10.747 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -207.205044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205044 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -70.368 Base-Backbone interact. energy: 2.312 local terms energy: -116.146180 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.856 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -701.746242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.746242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.746242 (E_RNA) where: Base-Base interactions energy: -501.272 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.186 local terms energy: -200.287696 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -653.015572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.015572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.015572 (E_RNA) where: Base-Base interactions energy: -447.901 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.206 local terms energy: -204.908794 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -652.134574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.134574 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -186.820 Base-Backbone interact. energy: -0.221 local terms energy: -195.873735 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -537.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.356061 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -164.502 Base-Backbone interact. energy: 0.583 local terms energy: -173.060217 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -20.851 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -528.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947161 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -163.984 Base-Backbone interact. energy: 0.162 local terms energy: -170.645622 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -406.897823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.897823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.897823 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -135.183 Base-Backbone interact. energy: -1.147 local terms energy: -145.107407 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -23.854 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -465.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.289483 (E_RNA) where: Base-Base interactions energy: -307.411 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.517 local terms energy: -157.361374 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -41.612 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -413.761408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.761408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.761408 (E_RNA) where: Base-Base interactions energy: -273.999 where: short stacking energy: -115.895 Base-Backbone interact. energy: -1.062 local terms energy: -138.700885 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -295.171357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.171357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.171357 (E_RNA) where: Base-Base interactions energy: -166.922 where: short stacking energy: -92.933 Base-Backbone interact. energy: 0.049 local terms energy: -128.298738 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -199.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331070 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.619 local terms energy: -114.078078 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -653.826241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.826241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.826241 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -193.314 Base-Backbone interact. energy: -0.738 local terms energy: -205.700896 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -29.165 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -693.943029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.943029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.943029 (E_RNA) where: Base-Base interactions energy: -489.331 where: short stacking energy: -215.188 Base-Backbone interact. energy: -0.210 local terms energy: -204.401996 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -663.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.063627 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -202.845 Base-Backbone interact. energy: -0.235 local terms energy: -184.352820 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -549.357796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357796 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -170.714 Base-Backbone interact. energy: 2.476 local terms energy: -166.349096 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -36.735 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: 62 Temperature: 1.100000 Total energy: -544.241134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241134 (E_RNA) where: Base-Base interactions energy: -374.831 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.052 local terms energy: -169.358207 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -393.397379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.397379 (E_RNA) where: Base-Base interactions energy: -248.071 where: short stacking energy: -99.548 Base-Backbone interact. energy: -1.341 local terms energy: -143.985778 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -13.245 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -454.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.070384 (E_RNA) where: Base-Base interactions energy: -299.830 where: short stacking energy: -130.263 Base-Backbone interact. energy: 1.249 local terms energy: -155.489410 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -31.209 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -422.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.670597 (E_RNA) where: Base-Base interactions energy: -282.025 where: short stacking energy: -125.131 Base-Backbone interact. energy: -4.027 local terms energy: -136.619088 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.861 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -283.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.390260 (E_RNA) where: Base-Base interactions energy: -150.360 where: short stacking energy: -84.449 Base-Backbone interact. energy: 0.061 local terms energy: -133.090608 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -13.643 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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -189.651965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.651965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.651965 (E_RNA) where: Base-Base interactions energy: -89.415 where: short stacking energy: -62.185 Base-Backbone interact. energy: -1.039 local terms energy: -99.197567 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: 0.145 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -664.673843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.673843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.673843 (E_RNA) where: Base-Base interactions energy: -456.511 where: short stacking energy: -203.932 Base-Backbone interact. energy: -1.197 local terms energy: -206.965928 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -695.586377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.586377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.586377 (E_RNA) where: Base-Base interactions energy: -491.871 where: short stacking energy: -208.038 Base-Backbone interact. energy: -0.900 local terms energy: -202.815375 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -57.129 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -678.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.675400 (E_RNA) where: Base-Base interactions energy: -494.773 where: short stacking energy: -209.912 Base-Backbone interact. energy: -2.072 local terms energy: -181.830565 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -22.020 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -549.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256864 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -161.021 Base-Backbone interact. energy: -1.037 local terms energy: -169.553587 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -530.697523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.697523 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.412 local terms energy: -164.781068 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -465.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.004867 (E_RNA) where: Base-Base interactions energy: -306.542 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.387 local terms energy: -158.075691 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -429.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.827754 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -137.193 Base-Backbone interact. energy: 0.957 local terms energy: -132.406823 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -410.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924532 (E_RNA) where: Base-Base interactions energy: -272.920 where: short stacking energy: -122.586 Base-Backbone interact. energy: 0.372 local terms energy: -138.376327 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -22.449 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -241.413953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.413953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.413953 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.538 local terms energy: -108.110451 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -230.657948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.657948 (E_RNA) where: Base-Base interactions energy: -113.258 where: short stacking energy: -64.639 Base-Backbone interact. energy: 0.085 local terms energy: -117.485120 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -694.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.602036 (E_RNA) where: Base-Base interactions energy: -494.449 where: short stacking energy: -207.745 Base-Backbone interact. energy: -0.496 local terms energy: -199.657504 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -644.201971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.201971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.201971 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.526 local terms energy: -189.051235 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -671.254635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.254635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.254635 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -198.063 Base-Backbone interact. energy: -2.511 local terms energy: -196.208802 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891189 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -190.782 Base-Backbone interact. energy: 1.765 local terms energy: -173.866623 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -542.525571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525571 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -170.952 Base-Backbone interact. energy: 0.674 local terms energy: -166.865454 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -483.822685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822685 (E_RNA) where: Base-Base interactions energy: -304.508 where: short stacking energy: -145.445 Base-Backbone interact. energy: 0.573 local terms energy: -179.888008 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -42.418 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -396.939783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.939783 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.846 local terms energy: -143.245983 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -371.702030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702030 (E_RNA) where: Base-Base interactions energy: -237.800 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.704 local terms energy: -133.198429 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -17.181 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -237.571234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571234 (E_RNA) where: Base-Base interactions energy: -132.455 where: short stacking energy: -74.270 Base-Backbone interact. energy: 0.952 local terms energy: -106.067638 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -11.249 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: 64 Temperature: 1.350000 Total energy: -223.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.778753 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.196 local terms energy: -100.868801 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -682.670937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.670937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.670937 (E_RNA) where: Base-Base interactions energy: -481.739 where: short stacking energy: -202.699 Base-Backbone interact. energy: -0.323 local terms energy: -200.609353 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -31.903 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -674.483151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.483151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.483151 (E_RNA) where: Base-Base interactions energy: -475.484 where: short stacking energy: -202.355 Base-Backbone interact. energy: -1.200 local terms energy: -197.798851 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -27.844 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -645.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.214914 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -194.437 Base-Backbone interact. energy: -1.257 local terms energy: -209.775979 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -558.132380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132380 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -178.249 Base-Backbone interact. energy: -0.545 local terms energy: -169.690645 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.434477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434477 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.185 local terms energy: -169.009148 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -468.150517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.150517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150517 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.297 local terms energy: -153.449076 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -441.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.847175 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -132.994 Base-Backbone interact. energy: 1.651 local terms energy: -147.429990 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -286.197895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.197895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197895 (E_RNA) where: Base-Base interactions energy: -154.308 where: short stacking energy: -90.256 Base-Backbone interact. energy: 0.067 local terms energy: -131.957574 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -288.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870840 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -79.414 Base-Backbone interact. energy: 1.013 local terms energy: -115.058850 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -228.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028824 (E_RNA) where: Base-Base interactions energy: -126.964 where: short stacking energy: -71.953 Base-Backbone interact. energy: 5.419 local terms energy: -106.483773 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -1.717 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -685.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.255807 (E_RNA) where: Base-Base interactions energy: -483.156 where: short stacking energy: -199.414 Base-Backbone interact. energy: -0.879 local terms energy: -201.220734 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -54.191 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -680.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.997881 (E_RNA) where: Base-Base interactions energy: -468.627 where: short stacking energy: -198.663 Base-Backbone interact. energy: -0.584 local terms energy: -211.786835 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -643.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.997264 (E_RNA) where: Base-Base interactions energy: -465.158 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.352 local terms energy: -178.486568 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -553.067693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067693 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -169.114 Base-Backbone interact. energy: 3.150 local terms energy: -175.725027 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -556.384199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384199 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -166.075 Base-Backbone interact. energy: -1.268 local terms energy: -182.849837 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -477.811202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.811202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811202 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -132.356 Base-Backbone interact. energy: 2.752 local terms energy: -158.042484 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.964 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -455.033969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.033969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.033969 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.618 local terms energy: -143.939248 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -274.492312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.492312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.492312 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -96.482 Base-Backbone interact. energy: 0.851 local terms energy: -127.291421 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -15.779 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -311.782727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.782727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.782727 (E_RNA) where: Base-Base interactions energy: -182.301 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.269 local terms energy: -129.212703 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -218.252518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.252518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.252518 (E_RNA) where: Base-Base interactions energy: -110.008 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.613 local terms energy: -107.631158 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -691.370864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.370864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.370864 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -206.155 Base-Backbone interact. energy: -0.112 local terms energy: -194.281388 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -688.280265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.280265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.280265 (E_RNA) where: Base-Base interactions energy: -496.372 where: short stacking energy: -210.358 Base-Backbone interact. energy: -0.147 local terms energy: -191.760872 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -643.693687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.693687 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -194.292 Base-Backbone interact. energy: -1.050 local terms energy: -193.183810 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -562.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186977 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -179.451 Base-Backbone interact. energy: -2.160 local terms energy: -176.133739 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -548.323099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323099 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -161.749 Base-Backbone interact. energy: -1.093 local terms energy: -180.526371 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -471.071094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071094 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.460 local terms energy: -153.775027 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.709 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -445.044308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.044308 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -127.274 Base-Backbone interact. energy: 0.085 local terms energy: -144.676783 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -329.785326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.785326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.785326 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -95.179 Base-Backbone interact. energy: -1.880 local terms energy: -117.998869 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -273.499739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499739 (E_RNA) where: Base-Base interactions energy: -129.218 where: short stacking energy: -87.356 Base-Backbone interact. energy: -1.399 local terms energy: -142.882078 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -223.306221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.306221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.306221 (E_RNA) where: Base-Base interactions energy: -118.593 where: short stacking energy: -68.626 Base-Backbone interact. energy: 0.167 local terms energy: -104.879709 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -702.271058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.271058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.271058 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -217.904 Base-Backbone interact. energy: -0.157 local terms energy: -205.944589 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -692.537053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.537053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.537053 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -208.771 Base-Backbone interact. energy: -0.270 local terms energy: -208.794233 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -648.848670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.848670 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.675 local terms energy: -206.259755 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -558.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591235 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.621 local terms energy: -159.639413 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -532.354921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354921 (E_RNA) where: Base-Base interactions energy: -355.382 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.444 local terms energy: -176.528217 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -18.686 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -466.894007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.894007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.894007 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -135.874 Base-Backbone interact. energy: 0.198 local terms energy: -166.901306 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -442.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403980 (E_RNA) where: Base-Base interactions energy: -298.268 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.144 local terms energy: -143.991205 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -319.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.302816 (E_RNA) where: Base-Base interactions energy: -177.679 where: short stacking energy: -85.780 Base-Backbone interact. energy: -2.026 local terms energy: -139.597771 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -247.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.298045 (E_RNA) where: Base-Base interactions energy: -122.353 where: short stacking energy: -88.634 Base-Backbone interact. energy: -1.116 local terms energy: -123.828949 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -16.469 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -190.494909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.494909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.494909 (E_RNA) where: Base-Base interactions energy: -108.550 where: short stacking energy: -45.466 Base-Backbone interact. energy: -1.379 local terms energy: -80.565429 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: 8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -687.810305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.810305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.810305 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -202.851 Base-Backbone interact. energy: -0.560 local terms energy: -209.262478 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -684.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.413911 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -200.836 Base-Backbone interact. energy: 0.744 local terms energy: -199.863869 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -56.645 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -658.016150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.016150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.016150 (E_RNA) where: Base-Base interactions energy: -464.788 where: short stacking energy: -203.513 Base-Backbone interact. energy: -0.096 local terms energy: -193.132724 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -555.106910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106910 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -164.513 Base-Backbone interact. energy: -1.176 local terms energy: -182.953812 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -32.371 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -512.919240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.919240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919240 (E_RNA) where: Base-Base interactions energy: -347.041 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.044 local terms energy: -165.834080 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -38.729 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -471.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146575 (E_RNA) where: Base-Base interactions energy: -311.166 where: short stacking energy: -138.367 Base-Backbone interact. energy: -0.656 local terms energy: -159.325452 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.181 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -434.701962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.701962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.701962 (E_RNA) where: Base-Base interactions energy: -287.532 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.964 local terms energy: -146.205850 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -26.074 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: 69 Temperature: 1.250000 Total energy: -245.468306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.468306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.468306 (E_RNA) where: Base-Base interactions energy: -122.892 where: short stacking energy: -76.975 Base-Backbone interact. energy: 2.311 local terms energy: -124.887396 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -272.476169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476169 (E_RNA) where: Base-Base interactions energy: -173.240 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.224 local terms energy: -99.011632 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -232.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.814094 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -56.575 Base-Backbone interact. energy: -1.505 local terms energy: -104.550215 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -698.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.500126 (E_RNA) where: Base-Base interactions energy: -513.147 where: short stacking energy: -212.296 Base-Backbone interact. energy: -0.324 local terms energy: -185.029456 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -683.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.535199 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -208.094 Base-Backbone interact. energy: -1.351 local terms energy: -197.989045 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -54.418 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -626.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.453650 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -186.377 Base-Backbone interact. energy: -1.987 local terms energy: -190.371690 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.958 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -566.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188237 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.258 local terms energy: -173.814595 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -510.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665546 (E_RNA) where: Base-Base interactions energy: -345.908 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.234 local terms energy: -164.523812 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -464.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195760 (E_RNA) where: Base-Base interactions energy: -299.572 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.021 local terms energy: -164.602420 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -419.289593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.289593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.289593 (E_RNA) where: Base-Base interactions energy: -281.183 where: short stacking energy: -126.445 Base-Backbone interact. energy: -1.249 local terms energy: -136.857130 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -259.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.390244 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -96.126 Base-Backbone interact. energy: 3.139 local terms energy: -120.127796 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -247.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.640729 (E_RNA) where: Base-Base interactions energy: -114.782 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.472 local terms energy: -132.385946 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -232.996549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.996549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996549 (E_RNA) where: Base-Base interactions energy: -135.284 where: short stacking energy: -76.343 Base-Backbone interact. energy: 1.614 local terms energy: -99.326188 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -695.895710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.895710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.895710 (E_RNA) where: Base-Base interactions energy: -498.033 where: short stacking energy: -208.680 Base-Backbone interact. energy: -0.549 local terms energy: -197.313411 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -59.423 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -685.199644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.199644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.199644 (E_RNA) where: Base-Base interactions energy: -486.357 where: short stacking energy: -199.826 Base-Backbone interact. energy: -0.594 local terms energy: -198.248394 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -631.948720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.948720 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.945 local terms energy: -184.986266 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -28.220 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -532.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710362 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.349 local terms energy: -182.645001 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -556.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255805 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -169.600 Base-Backbone interact. energy: 1.127 local terms energy: -165.710034 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -473.546735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.546735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546735 (E_RNA) where: Base-Base interactions energy: -314.371 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.944 local terms energy: -158.231700 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -33.951 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -431.034013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.034013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.034013 (E_RNA) where: Base-Base interactions energy: -288.541 where: short stacking energy: -106.722 Base-Backbone interact. energy: 1.498 local terms energy: -143.990882 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -20.254 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -275.684582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.684582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684582 (E_RNA) where: Base-Base interactions energy: -149.201 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.358 local terms energy: -126.126321 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -254.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.321884 (E_RNA) where: Base-Base interactions energy: -124.223 where: short stacking energy: -66.269 Base-Backbone interact. energy: 2.180 local terms energy: -132.278916 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -181.520671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.520671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.520671 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -58.935 Base-Backbone interact. energy: 0.376 local terms energy: -122.961694 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: 4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -702.836971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.836971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.836971 (E_RNA) where: Base-Base interactions energy: -504.624 where: short stacking energy: -210.607 Base-Backbone interact. energy: -0.676 local terms energy: -197.536490 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -679.761630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.761630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.761630 (E_RNA) where: Base-Base interactions energy: -488.033 where: short stacking energy: -200.541 Base-Backbone interact. energy: 1.932 local terms energy: -193.660535 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -59.467 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -631.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.158669 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.936 local terms energy: -199.044206 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -532.985626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.985626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.985626 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -166.283 Base-Backbone interact. energy: 0.411 local terms energy: -167.610974 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -540.303826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303826 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -159.791 Base-Backbone interact. energy: 1.105 local terms energy: -167.685389 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -473.095598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.095598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095598 (E_RNA) where: Base-Base interactions energy: -309.057 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.463 local terms energy: -163.575927 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -16.478 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -434.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.671088 (E_RNA) where: Base-Base interactions energy: -288.837 where: short stacking energy: -122.102 Base-Backbone interact. energy: 1.797 local terms energy: -147.631244 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -263.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171892 (E_RNA) where: Base-Base interactions energy: -132.243 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.409 local terms energy: -130.519160 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -246.980676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.980676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.980676 (E_RNA) where: Base-Base interactions energy: -138.740 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.878 local terms energy: -107.363045 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -173.984553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.984553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.984553 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -51.765 Base-Backbone interact. energy: 0.164 local terms energy: -114.962563 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -12.992 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -705.261325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.261325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.261325 (E_RNA) where: Base-Base interactions energy: -496.470 where: short stacking energy: -210.790 Base-Backbone interact. energy: -2.046 local terms energy: -206.744717 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -680.625186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.625186 (E_RNA) where: Base-Base interactions energy: -481.351 where: short stacking energy: -203.417 Base-Backbone interact. energy: 1.838 local terms energy: -201.111908 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -56.523 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -638.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.963061 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -200.991 Base-Backbone interact. energy: 0.068 local terms energy: -193.983281 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914633 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -167.627 Base-Backbone interact. energy: 0.913 local terms energy: -176.858047 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -524.109515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109515 (E_RNA) where: Base-Base interactions energy: -347.835 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.578 local terms energy: -175.697127 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -483.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438132 (E_RNA) where: Base-Base interactions energy: -319.083 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.869 local terms energy: -163.486570 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -429.047989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.047989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.047989 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.351 local terms energy: -139.282663 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -269.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.371133 (E_RNA) where: Base-Base interactions energy: -138.124 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.797 local terms energy: -130.449781 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -232.308392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.308392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.308392 (E_RNA) where: Base-Base interactions energy: -113.794 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.912 local terms energy: -117.602022 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -209.852142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.852142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.852142 (E_RNA) where: Base-Base interactions energy: -97.839 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.759 local terms energy: -111.253968 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: 4.762 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -689.704805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.704805 (E_RNA) where: Base-Base interactions energy: -471.057 where: short stacking energy: -200.138 Base-Backbone interact. energy: 0.186 local terms energy: -218.833671 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -60.664 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -685.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.798389 (E_RNA) where: Base-Base interactions energy: -490.874 where: short stacking energy: -209.874 Base-Backbone interact. energy: 0.619 local terms energy: -195.543509 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -632.428465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.428465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.428465 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.343 local terms energy: -185.673034 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.328 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: 74 Temperature: 1.050000 Total energy: -566.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547662 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -176.196 Base-Backbone interact. energy: 0.054 local terms energy: -189.364818 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.007 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -538.514024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.514024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.514024 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.259 local terms energy: -167.098618 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -479.711631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711631 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -135.112 Base-Backbone interact. energy: 0.321 local terms energy: -173.704545 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -429.842415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.842415 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -117.025 Base-Backbone interact. energy: 1.013 local terms energy: -145.693251 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -255.884904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884904 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -83.175 Base-Backbone interact. energy: -0.678 local terms energy: -115.012474 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -248.454924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.454924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454924 (E_RNA) where: Base-Base interactions energy: -120.054 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.698 local terms energy: -127.703358 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -205.510109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.510109 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.941 local terms energy: -99.017767 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.006 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -692.001224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.001224 (E_RNA) where: Base-Base interactions energy: -482.543 where: short stacking energy: -195.899 Base-Backbone interact. energy: -0.866 local terms energy: -208.592180 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -687.493866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.493866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.493866 (E_RNA) where: Base-Base interactions energy: -492.819 where: short stacking energy: -205.163 Base-Backbone interact. energy: 0.520 local terms energy: -195.194683 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -639.782854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.782854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.782854 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -192.839 Base-Backbone interact. energy: -0.872 local terms energy: -194.783749 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -579.737413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737413 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -171.712 Base-Backbone interact. energy: -1.938 local terms energy: -171.114908 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -504.542386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542386 (E_RNA) where: Base-Base interactions energy: -336.943 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.433 local terms energy: -167.166699 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -19.985 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -476.751132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751132 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -142.093 Base-Backbone interact. energy: 1.089 local terms energy: -159.244606 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.722 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -415.488601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.488601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488601 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -119.246 Base-Backbone interact. energy: 0.905 local terms energy: -153.107028 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -226.160176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.160176 (E_RNA) where: Base-Base interactions energy: -121.212 where: short stacking energy: -74.042 Base-Backbone interact. energy: 1.651 local terms energy: -106.599355 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: 3.032 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -264.051727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.051727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051727 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.948 local terms energy: -116.111886 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -257.179919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.179919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.179919 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.147 local terms energy: -106.619933 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -5.609 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -690.246641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.246641 (E_RNA) where: Base-Base interactions energy: -483.816 where: short stacking energy: -215.203 Base-Backbone interact. energy: -0.733 local terms energy: -205.697691 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -679.437228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.437228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.437228 (E_RNA) where: Base-Base interactions energy: -475.258 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.812 local terms energy: -203.367758 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -638.508995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.508995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.508995 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -194.987 Base-Backbone interact. energy: -1.640 local terms energy: -200.274014 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -565.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174283 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -183.277 Base-Backbone interact. energy: -0.878 local terms energy: -168.156297 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -496.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.346413 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -147.044 Base-Backbone interact. energy: -1.981 local terms energy: -159.816127 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -35.148 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -489.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142939 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.482 local terms energy: -171.787994 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -387.563762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.563762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563762 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.028 local terms energy: -135.394330 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -250.649273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.649273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.649273 (E_RNA) where: Base-Base interactions energy: -136.589 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.064 local terms energy: -113.996200 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -270.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.944123 (E_RNA) where: Base-Base interactions energy: -151.370 where: short stacking energy: -94.663 Base-Backbone interact. energy: 1.199 local terms energy: -120.772396 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -250.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.843937 (E_RNA) where: Base-Base interactions energy: -140.542 where: short stacking energy: -83.346 Base-Backbone interact. energy: 0.287 local terms energy: -110.589478 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -11.516 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -697.481318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.481318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.481318 (E_RNA) where: Base-Base interactions energy: -490.519 where: short stacking energy: -204.197 Base-Backbone interact. energy: -1.022 local terms energy: -205.941051 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -655.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.684406 (E_RNA) where: Base-Base interactions energy: -461.379 where: short stacking energy: -195.091 Base-Backbone interact. energy: -1.120 local terms energy: -193.185370 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -53.838 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -660.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.673695 (E_RNA) where: Base-Base interactions energy: -467.817 where: short stacking energy: -183.305 Base-Backbone interact. energy: -0.288 local terms energy: -192.568745 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -572.631329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631329 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -177.699 Base-Backbone interact. energy: -0.582 local terms energy: -193.860417 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.999 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.087258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.087258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087258 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -159.186 Base-Backbone interact. energy: -2.537 local terms energy: -171.212664 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -467.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.314381 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -132.352 Base-Backbone interact. energy: -1.083 local terms energy: -154.787769 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -398.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747884 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -119.974 Base-Backbone interact. energy: -1.002 local terms energy: -145.919535 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -28.230 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -271.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.074297 (E_RNA) where: Base-Base interactions energy: -158.310 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.899 local terms energy: -111.865576 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -236.476080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476080 (E_RNA) where: Base-Base interactions energy: -113.195 where: short stacking energy: -70.190 Base-Backbone interact. energy: 1.367 local terms energy: -124.647999 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -228.720982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.720982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.720982 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -58.504 Base-Backbone interact. energy: -1.021 local terms energy: -118.399330 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: 0.405 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -712.029462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.029462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029462 (E_RNA) where: Base-Base interactions energy: -512.407 where: short stacking energy: -210.747 Base-Backbone interact. energy: -0.728 local terms energy: -198.894888 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -643.892545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.892545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.892545 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -189.505 Base-Backbone interact. energy: -0.055 local terms energy: -198.861804 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -54.358 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -664.773649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.773649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.773649 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -197.191 Base-Backbone interact. energy: -0.716 local terms energy: -198.731367 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -584.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671362 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -182.549 Base-Backbone interact. energy: -0.202 local terms energy: -188.945560 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -51.593 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -532.923421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.923421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.923421 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -166.235 Base-Backbone interact. energy: 5.025 local terms energy: -169.233206 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -500.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713598 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.623 local terms energy: -150.790208 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -30.948 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -387.143099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.143099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.143099 (E_RNA) where: Base-Base interactions energy: -244.622 where: short stacking energy: -101.719 Base-Backbone interact. energy: 0.284 local terms energy: -142.804829 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -298.861800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.861800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861800 (E_RNA) where: Base-Base interactions energy: -178.761 where: short stacking energy: -105.177 Base-Backbone interact. energy: -1.385 local terms energy: -118.715553 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -268.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.396273 (E_RNA) where: Base-Base interactions energy: -147.668 where: short stacking energy: -93.631 Base-Backbone interact. energy: -1.336 local terms energy: -119.392196 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -173.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.731855 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.082 local terms energy: -111.167597 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -2.585 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -705.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.718434 (E_RNA) where: Base-Base interactions energy: -496.447 where: short stacking energy: -202.679 Base-Backbone interact. energy: -1.224 local terms energy: -208.046731 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -34.495 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -678.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.728940 (E_RNA) where: Base-Base interactions energy: -479.096 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.842 local terms energy: -198.790921 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -653.583878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.583878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.583878 (E_RNA) where: Base-Base interactions energy: -453.354 where: short stacking energy: -192.633 Base-Backbone interact. energy: -0.984 local terms energy: -199.245391 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -568.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915021 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.796 local terms energy: -184.117593 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -503.155570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155570 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.546 local terms energy: -173.279853 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -489.530025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530025 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.689 local terms energy: -163.038821 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -414.739328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.739328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.739328 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -118.254 Base-Backbone interact. energy: 0.151 local terms energy: -146.199847 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -283.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.208330 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -75.419 Base-Backbone interact. energy: -0.317 local terms energy: -120.059978 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -245.593322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593322 (E_RNA) where: Base-Base interactions energy: -119.063 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.734 local terms energy: -125.796756 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -174.033000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.033000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.033000 (E_RNA) where: Base-Base interactions energy: -86.642 where: short stacking energy: -62.536 Base-Backbone interact. energy: 2.322 local terms energy: -89.713011 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -9.061 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -710.120326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.120326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.120326 (E_RNA) where: Base-Base interactions energy: -501.205 where: short stacking energy: -209.235 Base-Backbone interact. energy: -0.746 local terms energy: -208.169928 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -678.288817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.288817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.288817 (E_RNA) where: Base-Base interactions energy: -483.118 where: short stacking energy: -199.069 Base-Backbone interact. energy: -0.094 local terms energy: -195.076756 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -52.386 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -650.546385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.546385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.546385 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -193.289 Base-Backbone interact. energy: 0.498 local terms energy: -193.653678 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -568.301863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301863 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -172.842 Base-Backbone interact. energy: 0.044 local terms energy: -182.884995 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -506.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322289 (E_RNA) where: Base-Base interactions energy: -331.468 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.306 local terms energy: -174.548097 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -459.676975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.676975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.676975 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.736 local terms energy: -166.457778 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -30.582 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -401.559915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559915 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -138.230 Base-Backbone interact. energy: 1.410 local terms energy: -145.073382 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -292.126255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.126255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126255 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.504 local terms energy: -122.182172 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -268.164796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.164796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.164796 (E_RNA) where: Base-Base interactions energy: -145.207 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.610 local terms energy: -122.347777 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -195.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.897014 (E_RNA) where: Base-Base interactions energy: -86.718 where: short stacking energy: -48.480 Base-Backbone interact. energy: 0.083 local terms energy: -109.261467 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -725.317278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.317278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.317278 (E_RNA) where: Base-Base interactions energy: -527.048 where: short stacking energy: -214.628 Base-Backbone interact. energy: -0.024 local terms energy: -198.245214 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -670.092259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.092259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.092259 (E_RNA) where: Base-Base interactions energy: -472.412 where: short stacking energy: -195.857 Base-Backbone interact. energy: 0.611 local terms energy: -198.291546 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -641.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.602370 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -188.019 Base-Backbone interact. energy: -0.584 local terms energy: -198.737110 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -521.549782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549782 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -177.590 Base-Backbone interact. energy: -0.200 local terms energy: -173.335767 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -564.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944413 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.770 local terms energy: -169.022648 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -53.155 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -491.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268849 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.429 local terms energy: -161.914746 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -431.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.644892 (E_RNA) where: Base-Base interactions energy: -274.241 where: short stacking energy: -136.458 Base-Backbone interact. energy: -1.271 local terms energy: -156.132599 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -32.567 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -285.479728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.479728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.479728 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.394 local terms energy: -132.843848 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -250.339764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.339764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.339764 (E_RNA) where: Base-Base interactions energy: -146.179 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.771 local terms energy: -103.389809 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -8.887 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: 81 Temperature: 1.350000 Total energy: -229.430735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.430735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.430735 (E_RNA) where: Base-Base interactions energy: -119.325 where: short stacking energy: -65.588 Base-Backbone interact. energy: 0.630 local terms energy: -110.736491 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -701.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.473248 (E_RNA) where: Base-Base interactions energy: -485.477 where: short stacking energy: -205.684 Base-Backbone interact. energy: -0.382 local terms energy: -215.614307 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -672.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.072217 (E_RNA) where: Base-Base interactions energy: -468.655 where: short stacking energy: -198.395 Base-Backbone interact. energy: -0.139 local terms energy: -203.278126 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -643.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.257307 (E_RNA) where: Base-Base interactions energy: -452.392 where: short stacking energy: -198.351 Base-Backbone interact. energy: -1.250 local terms energy: -189.614671 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -56.878 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -514.609879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609879 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.282 local terms energy: -170.164414 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.473549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473549 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.010 local terms energy: -174.221324 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -43.966 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -501.073945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073945 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.194 local terms energy: -154.255288 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.383 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -396.318991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.318991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318991 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.520 local terms energy: -138.125927 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -25.850 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -291.360304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.360304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.360304 (E_RNA) where: Base-Base interactions energy: -162.457 where: short stacking energy: -109.556 Base-Backbone interact. energy: 1.836 local terms energy: -130.738432 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -249.981787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.981787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.981787 (E_RNA) where: Base-Base interactions energy: -134.061 where: short stacking energy: -68.839 Base-Backbone interact. energy: -2.035 local terms energy: -113.886418 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -237.955009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955009 (E_RNA) where: Base-Base interactions energy: -116.042 where: short stacking energy: -76.495 Base-Backbone interact. energy: 0.668 local terms energy: -122.580996 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -706.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.213272 (E_RNA) where: Base-Base interactions energy: -492.894 where: short stacking energy: -208.011 Base-Backbone interact. energy: -0.187 local terms energy: -213.132182 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -653.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.528743 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -199.001 Base-Backbone interact. energy: -0.184 local terms energy: -197.025019 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -679.704192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.704192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.704192 (E_RNA) where: Base-Base interactions energy: -485.401 where: short stacking energy: -209.662 Base-Backbone interact. energy: -0.489 local terms energy: -193.813768 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -570.647543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647543 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.631 local terms energy: -190.748354 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -509.731445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.731445 (E_RNA) where: Base-Base interactions energy: -345.524 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.405 local terms energy: -163.802610 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -494.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983335 (E_RNA) where: Base-Base interactions energy: -343.918 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.474 local terms energy: -150.591295 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -419.282888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.282888 (E_RNA) where: Base-Base interactions energy: -283.648 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.076 local terms energy: -135.559201 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -223.575317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.575317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.575317 (E_RNA) where: Base-Base interactions energy: -103.012 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.455 local terms energy: -120.108641 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -2.985 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -228.806614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.806614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.806614 (E_RNA) where: Base-Base interactions energy: -109.488 where: short stacking energy: -68.653 Base-Backbone interact. energy: -1.253 local terms energy: -118.065306 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -169.041841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.041841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.041841 (E_RNA) where: Base-Base interactions energy: -77.590 where: short stacking energy: -67.557 Base-Backbone interact. energy: -0.623 local terms energy: -90.829707 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -677.039295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.039295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.039295 (E_RNA) where: Base-Base interactions energy: -468.655 where: short stacking energy: -204.092 Base-Backbone interact. energy: -0.106 local terms energy: -208.277931 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -701.200342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.200342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.200342 (E_RNA) where: Base-Base interactions energy: -505.195 where: short stacking energy: -195.378 Base-Backbone interact. energy: -1.164 local terms energy: -194.841410 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -672.689204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.689204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.689204 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -191.516 Base-Backbone interact. energy: -0.837 local terms energy: -191.349298 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -548.126083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126083 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -160.402 Base-Backbone interact. energy: 0.582 local terms energy: -179.552509 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -23.841 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -539.448807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448807 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.546 local terms energy: -171.971631 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -41.172 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -493.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005390 (E_RNA) where: Base-Base interactions energy: -315.524 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.375 local terms energy: -177.106580 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -40.307 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -403.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.014859 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.670 local terms energy: -145.019320 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -293.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.985699 (E_RNA) where: Base-Base interactions energy: -175.519 where: short stacking energy: -91.013 Base-Backbone interact. energy: -1.344 local terms energy: -117.122451 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -11.571 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -215.216384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.216384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216384 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -69.747 Base-Backbone interact. energy: 1.220 local terms energy: -119.917833 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -0.527 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -189.905698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.905698 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.430 local terms energy: -123.349362 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -8.971 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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -674.085331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.085331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.085331 (E_RNA) where: Base-Base interactions energy: -465.088 where: short stacking energy: -198.537 Base-Backbone interact. energy: -1.462 local terms energy: -207.535160 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -689.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.212601 (E_RNA) where: Base-Base interactions energy: -484.681 where: short stacking energy: -204.179 Base-Backbone interact. energy: -0.571 local terms energy: -203.960243 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -57.592 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -674.799660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.799660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.799660 (E_RNA) where: Base-Base interactions energy: -478.046 where: short stacking energy: -195.532 Base-Backbone interact. energy: -1.854 local terms energy: -194.899651 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -28.836 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -542.564456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564456 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.677 local terms energy: -166.589826 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -40.849 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -555.477662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477662 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.588 local terms energy: -171.670823 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.145 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -484.105149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.105149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.105149 (E_RNA) where: Base-Base interactions energy: -325.178 where: short stacking energy: -146.311 Base-Backbone interact. energy: -1.101 local terms energy: -157.826017 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -416.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.145288 (E_RNA) where: Base-Base interactions energy: -279.771 where: short stacking energy: -131.603 Base-Backbone interact. energy: 1.589 local terms energy: -137.963392 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -325.935931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.935931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935931 (E_RNA) where: Base-Base interactions energy: -195.138 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.882 local terms energy: -129.916079 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -9.830 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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -175.258925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.258925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.258925 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -68.433 Base-Backbone interact. energy: -1.044 local terms energy: -87.993530 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: 2.068 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -168.422580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.422580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.422580 (E_RNA) where: Base-Base interactions energy: -54.508 where: short stacking energy: -53.329 Base-Backbone interact. energy: 2.244 local terms energy: -116.158368 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -3.170 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -677.809724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.809724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.809724 (E_RNA) where: Base-Base interactions energy: -482.530 where: short stacking energy: -202.332 Base-Backbone interact. energy: -0.299 local terms energy: -194.980670 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -662.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.394553 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -194.833 Base-Backbone interact. energy: -0.227 local terms energy: -193.555793 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -681.427400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.427400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.427400 (E_RNA) where: Base-Base interactions energy: -477.038 where: short stacking energy: -204.891 Base-Backbone interact. energy: -0.258 local terms energy: -204.131175 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.203528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203528 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -159.347 Base-Backbone interact. energy: 4.087 local terms energy: -182.743251 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.034592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034592 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.795 local terms energy: -171.644575 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -468.995567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.995567 (E_RNA) where: Base-Base interactions energy: -322.079 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.058 local terms energy: -146.858421 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -436.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.317082 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -132.324 Base-Backbone interact. energy: 1.622 local terms energy: -155.766893 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -23.535 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: 86 Temperature: 1.250000 Total energy: -334.792395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792395 (E_RNA) where: Base-Base interactions energy: -204.908 where: short stacking energy: -95.488 Base-Backbone interact. energy: -1.201 local terms energy: -128.683085 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -22.342 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -186.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.169500 (E_RNA) where: Base-Base interactions energy: -75.666 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.007 local terms energy: -110.495593 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -188.624406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.624406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.624406 (E_RNA) where: Base-Base interactions energy: -69.510 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.674 local terms energy: -118.441043 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -674.434231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.434231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.434231 (E_RNA) where: Base-Base interactions energy: -473.510 where: short stacking energy: -191.767 Base-Backbone interact. energy: -0.281 local terms energy: -200.643715 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -54.566 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -678.820518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820518 (E_RNA) where: Base-Base interactions energy: -489.750 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.986 local terms energy: -188.084640 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -29.771 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -656.408550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.408550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.408550 (E_RNA) where: Base-Base interactions energy: -450.642 where: short stacking energy: -209.006 Base-Backbone interact. energy: -0.406 local terms energy: -205.361013 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -580.390552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390552 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -189.569 Base-Backbone interact. energy: -0.269 local terms energy: -184.140757 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -44.095 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -524.664264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664264 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -159.184 Base-Backbone interact. energy: -1.490 local terms energy: -161.906009 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.327 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -486.057113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.057113 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -157.974 Base-Backbone interact. energy: -1.167 local terms energy: -150.216995 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -465.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282540 (E_RNA) where: Base-Base interactions energy: -300.477 where: short stacking energy: -144.583 Base-Backbone interact. energy: 1.264 local terms energy: -166.069188 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -462.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038356 (E_RNA) where: Base-Base interactions energy: -323.625 where: short stacking energy: -135.297 Base-Backbone interact. energy: -1.248 local terms energy: -137.165021 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -214.884797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.884797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.884797 (E_RNA) where: Base-Base interactions energy: -85.777 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.285 local terms energy: -128.822133 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -19.989 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -180.917865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917865 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -55.932 Base-Backbone interact. energy: -0.855 local terms energy: -105.685601 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -682.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.900033 (E_RNA) where: Base-Base interactions energy: -479.312 where: short stacking energy: -200.700 Base-Backbone interact. energy: -0.199 local terms energy: -203.388422 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -61.069 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -691.660072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.660072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.660072 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -200.043 Base-Backbone interact. energy: -0.440 local terms energy: -205.105874 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -29.776 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -651.960464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.960464 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -211.897 Base-Backbone interact. energy: -0.295 local terms energy: -206.941236 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -59.171 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909064 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.423 local terms energy: -179.348564 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -529.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.260575 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -152.594 Base-Backbone interact. energy: -1.347 local terms energy: -168.245792 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -513.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424629 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.382 local terms energy: -162.435457 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -478.078435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078435 (E_RNA) where: Base-Base interactions energy: -322.658 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.224 local terms energy: -155.196412 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -455.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.900511 (E_RNA) where: Base-Base interactions energy: -302.177 where: short stacking energy: -135.157 Base-Backbone interact. energy: 0.754 local terms energy: -154.477789 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -228.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.531525 (E_RNA) where: Base-Base interactions energy: -117.455 where: short stacking energy: -65.232 Base-Backbone interact. energy: 2.181 local terms energy: -113.258135 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -199.179435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.179435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.179435 (E_RNA) where: Base-Base interactions energy: -91.886 where: short stacking energy: -58.525 Base-Backbone interact. energy: -3.043 local terms energy: -104.250666 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -694.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.342201 (E_RNA) where: Base-Base interactions energy: -489.220 where: short stacking energy: -198.308 Base-Backbone interact. energy: -1.504 local terms energy: -203.618703 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -53.300 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -678.911452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.911452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.911452 (E_RNA) where: Base-Base interactions energy: -467.326 where: short stacking energy: -191.590 Base-Backbone interact. energy: -0.847 local terms energy: -210.738287 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -643.351700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.351700 (E_RNA) where: Base-Base interactions energy: -454.092 where: short stacking energy: -205.468 Base-Backbone interact. energy: -0.721 local terms energy: -188.538799 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -22.129 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -558.415602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415602 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -158.958 Base-Backbone interact. energy: 0.422 local terms energy: -175.054123 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -41.943 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -528.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859324 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.205 local terms energy: -166.873878 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -36.135 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -510.265076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265076 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -144.220 Base-Backbone interact. energy: 0.000 local terms energy: -155.182102 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -26.301 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: 89 Temperature: 1.200000 Total energy: -465.204869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.204869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.204869 (E_RNA) where: Base-Base interactions energy: -310.840 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.476 local terms energy: -153.888243 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -443.235248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.235248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.235248 (E_RNA) where: Base-Base interactions energy: -287.802 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.361 local terms energy: -155.072944 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -22.967 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -268.371443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371443 (E_RNA) where: Base-Base interactions energy: -142.465 where: short stacking energy: -91.310 Base-Backbone interact. energy: -0.867 local terms energy: -125.039607 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -13.277 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -173.009390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.009390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.009390 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -43.301 Base-Backbone interact. energy: 2.519 local terms energy: -122.920041 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -679.496657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.496657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.496657 (E_RNA) where: Base-Base interactions energy: -481.925 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.222 local terms energy: -197.348963 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -51.679 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -686.156174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.156174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.156174 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -207.204 Base-Backbone interact. energy: -0.266 local terms energy: -209.308751 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -642.283577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.283577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.283577 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -196.817 Base-Backbone interact. energy: -0.425 local terms energy: -205.226283 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -58.520 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: 90 Temperature: 1.050000 Total energy: -555.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.638872 (E_RNA) where: Base-Base interactions energy: -376.937 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.973 local terms energy: -177.728691 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -534.269185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.269185 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -145.719 Base-Backbone interact. energy: -1.511 local terms energy: -163.804715 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -31.391 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -557.673902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.673902 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -176.886 Base-Backbone interact. energy: -1.597 local terms energy: -162.391966 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.455 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: 90 Temperature: 1.200000 Total energy: -461.109117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.109117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.109117 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.282 local terms energy: -144.321798 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -32.286 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -441.607720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.607720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.607720 (E_RNA) where: Base-Base interactions energy: -296.064 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.157 local terms energy: -145.386955 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -257.003448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.003448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.003448 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.965 local terms energy: -139.336759 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -188.732828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.732828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.732828 (E_RNA) where: Base-Base interactions energy: -68.354 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.766 local terms energy: -119.612393 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.069 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -691.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.057332 (E_RNA) where: Base-Base interactions energy: -489.979 where: short stacking energy: -195.184 Base-Backbone interact. energy: -1.521 local terms energy: -199.556883 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -682.710749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.710749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.710749 (E_RNA) where: Base-Base interactions energy: -479.917 where: short stacking energy: -200.812 Base-Backbone interact. energy: -0.539 local terms energy: -202.254598 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -57.515 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -644.273006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.273006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.273006 (E_RNA) where: Base-Base interactions energy: -450.723 where: short stacking energy: -203.913 Base-Backbone interact. energy: 0.498 local terms energy: -194.048007 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -567.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753882 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -172.761 Base-Backbone interact. energy: -1.748 local terms energy: -172.606550 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -546.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851763 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.060 local terms energy: -167.656878 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -572.343281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343281 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -157.794 Base-Backbone interact. energy: -1.657 local terms energy: -173.714098 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -479.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.080956 (E_RNA) where: Base-Base interactions energy: -325.120 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.047 local terms energy: -153.913913 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -438.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.745719 (E_RNA) where: Base-Base interactions energy: -272.607 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.430 local terms energy: -165.708754 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.348 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -257.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.683083 (E_RNA) where: Base-Base interactions energy: -138.942 where: short stacking energy: -67.421 Base-Backbone interact. energy: -1.198 local terms energy: -117.542757 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -196.861128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861128 (E_RNA) where: Base-Base interactions energy: -69.639 where: short stacking energy: -45.516 Base-Backbone interact. energy: 0.870 local terms energy: -128.092392 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -691.925549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.925549 (E_RNA) where: Base-Base interactions energy: -490.680 where: short stacking energy: -191.710 Base-Backbone interact. energy: -0.679 local terms energy: -200.567346 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -675.436995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.436995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.436995 (E_RNA) where: Base-Base interactions energy: -477.092 where: short stacking energy: -211.081 Base-Backbone interact. energy: 0.232 local terms energy: -198.577365 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -20.294 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -649.281873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.281873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.281873 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -205.018 Base-Backbone interact. energy: -0.028 local terms energy: -201.079518 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -61.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -576.182225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182225 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -175.868 Base-Backbone interact. energy: -1.741 local terms energy: -180.693309 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.309 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -576.672984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672984 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -174.565 Base-Backbone interact. energy: -1.430 local terms energy: -173.700526 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -514.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048727 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -155.294 Base-Backbone interact. energy: 1.643 local terms energy: -175.582796 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.323 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -473.673152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.673152 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.396 local terms energy: -166.746802 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -444.151593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.151593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151593 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -123.719 Base-Backbone interact. energy: 0.856 local terms energy: -135.250521 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -265.711093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.711093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.711093 (E_RNA) where: Base-Base interactions energy: -137.780 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.745 local terms energy: -127.185442 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -188.605858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.605858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.605858 (E_RNA) where: Base-Base interactions energy: -77.372 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.217 local terms energy: -111.016330 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -17.803 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -692.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.346846 (E_RNA) where: Base-Base interactions energy: -492.749 where: short stacking energy: -192.621 Base-Backbone interact. energy: 0.397 local terms energy: -199.995055 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -673.127007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.127007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.127007 (E_RNA) where: Base-Base interactions energy: -472.171 where: short stacking energy: -198.914 Base-Backbone interact. energy: -0.451 local terms energy: -200.505035 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -635.811930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.811930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.811930 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.263 local terms energy: -181.581118 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -550.309021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309021 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.776 local terms energy: -179.386800 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.637 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -583.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974042 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.875 local terms energy: -165.764067 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -43.784 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.650221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.650221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650221 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.413 local terms energy: -165.082672 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -457.185450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.185450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185450 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.112 local terms energy: -145.948334 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -425.199231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.199231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.199231 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.446 local terms energy: -146.877834 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -282.382061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.382061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.382061 (E_RNA) where: Base-Base interactions energy: -139.277 where: short stacking energy: -84.744 Base-Backbone interact. energy: -1.048 local terms energy: -142.057151 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -14.139 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -261.272702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.272702 (E_RNA) where: Base-Base interactions energy: -138.780 where: short stacking energy: -69.290 Base-Backbone interact. energy: -0.508 local terms energy: -121.984428 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -6.125 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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -685.506491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.506491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.506491 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -189.964 Base-Backbone interact. energy: -1.973 local terms energy: -197.819944 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -680.719404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.719404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.719404 (E_RNA) where: Base-Base interactions energy: -466.542 where: short stacking energy: -195.077 Base-Backbone interact. energy: -0.544 local terms energy: -213.633907 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.411 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -632.141280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141280 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -192.088 Base-Backbone interact. energy: -0.003 local terms energy: -194.194253 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -558.295435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295435 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.021 local terms energy: -167.822440 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.861618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861618 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.482 local terms energy: -181.673360 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -26.308 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -490.263034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.263034 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -147.317 Base-Backbone interact. energy: -2.466 local terms energy: -162.330925 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -32.794 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -480.013116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.013116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013116 (E_RNA) where: Base-Base interactions energy: -334.425 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.148 local terms energy: -145.736130 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -432.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.341615 (E_RNA) where: Base-Base interactions energy: -289.742 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.831 local terms energy: -141.768441 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -298.199688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.199688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.199688 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.155 local terms energy: -104.002226 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -2.262 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -264.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.198139 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.110 local terms energy: -119.306392 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -687.507636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.507636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.507636 (E_RNA) where: Base-Base interactions energy: -490.819 where: short stacking energy: -201.919 Base-Backbone interact. energy: -0.577 local terms energy: -196.111683 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -685.177086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.177086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.177086 (E_RNA) where: Base-Base interactions energy: -488.731 where: short stacking energy: -200.310 Base-Backbone interact. energy: -0.809 local terms energy: -195.637353 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -640.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.837422 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -204.419 Base-Backbone interact. energy: -0.040 local terms energy: -193.213205 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -609.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159617 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.383 local terms energy: -187.382393 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -548.990233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990233 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.594 local terms energy: -169.678548 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -38.349 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -494.984258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984258 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -153.197 Base-Backbone interact. energy: 1.104 local terms energy: -161.106664 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -492.710933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.710933 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -145.304 Base-Backbone interact. energy: 0.074 local terms energy: -155.580252 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -462.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.394847 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -149.629 Base-Backbone interact. energy: 0.546 local terms energy: -148.439270 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -40.256 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: 95 Temperature: 1.300000 Total energy: -286.627325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627325 (E_RNA) where: Base-Base interactions energy: -158.502 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.188 local terms energy: -127.937433 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -240.190633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.190633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.190633 (E_RNA) where: Base-Base interactions energy: -122.677 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.497 local terms energy: -117.016714 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -694.049600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.049600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.049600 (E_RNA) where: Base-Base interactions energy: -493.966 where: short stacking energy: -201.458 Base-Backbone interact. energy: -0.399 local terms energy: -199.684003 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -24.385 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -683.298393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.298393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.298393 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -197.637 Base-Backbone interact. energy: -1.060 local terms energy: -196.306364 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -648.203657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.203657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.203657 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.182 local terms energy: -196.946512 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -60.361 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -614.430302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.430302 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -180.297 Base-Backbone interact. energy: 0.622 local terms energy: -180.609847 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -50.415 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: 96 Temperature: 1.100000 Total energy: -525.827501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827501 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -153.393 Base-Backbone interact. energy: -2.260 local terms energy: -157.862702 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -502.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736462 (E_RNA) where: Base-Base interactions energy: -332.944 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.571 local terms energy: -169.222047 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -478.336945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.336945 (E_RNA) where: Base-Base interactions energy: -322.552 where: short stacking energy: -148.626 Base-Backbone interact. energy: 1.449 local terms energy: -157.234272 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -469.342551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.342551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.342551 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -133.068 Base-Backbone interact. energy: -1.020 local terms energy: -149.982779 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -288.082997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.082997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.082997 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -70.431 Base-Backbone interact. energy: -1.220 local terms energy: -126.859715 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -232.589625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.589625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.589625 (E_RNA) where: Base-Base interactions energy: -121.749 where: short stacking energy: -54.623 Base-Backbone interact. energy: -2.750 local terms energy: -108.090568 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -699.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.022585 (E_RNA) where: Base-Base interactions energy: -489.539 where: short stacking energy: -202.243 Base-Backbone interact. energy: -1.117 local terms energy: -208.366332 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -49.613 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -682.376340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.376340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.376340 (E_RNA) where: Base-Base interactions energy: -478.620 where: short stacking energy: -196.404 Base-Backbone interact. energy: -1.272 local terms energy: -202.485221 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -54.117 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -635.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.847071 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -197.394 Base-Backbone interact. energy: -0.856 local terms energy: -191.261760 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -577.592575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592575 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.316 local terms energy: -177.242688 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -524.664605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664605 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -148.660 Base-Backbone interact. energy: -1.534 local terms energy: -170.915868 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -480.855201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855201 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -138.693 Base-Backbone interact. energy: -1.724 local terms energy: -160.618663 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -24.063 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -463.820253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.820253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.820253 (E_RNA) where: Base-Base interactions energy: -310.179 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.623 local terms energy: -153.018340 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -520.609732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609732 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -151.506 Base-Backbone interact. energy: 0.125 local terms energy: -162.553602 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -275.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.366592 (E_RNA) where: Base-Base interactions energy: -149.460 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.618 local terms energy: -125.288732 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.775 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -269.019451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.019451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.019451 (E_RNA) where: Base-Base interactions energy: -140.576 where: short stacking energy: -87.791 Base-Backbone interact. energy: 1.471 local terms energy: -129.914597 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -6.272 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -682.685479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.685479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685479 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -197.843 Base-Backbone interact. energy: -2.089 local terms energy: -201.424494 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -661.822095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.822095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.822095 (E_RNA) where: Base-Base interactions energy: -466.996 where: short stacking energy: -189.123 Base-Backbone interact. energy: -1.476 local terms energy: -193.350150 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -48.743 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -659.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.963158 (E_RNA) where: Base-Base interactions energy: -460.025 where: short stacking energy: -212.968 Base-Backbone interact. energy: -0.439 local terms energy: -199.499089 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -60.545 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -606.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.380334 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -191.325 Base-Backbone interact. energy: -2.093 local terms energy: -186.548821 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -52.794 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -510.305760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305760 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.555 local terms energy: -174.292994 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -478.485194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.485194 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -153.406 Base-Backbone interact. energy: 1.753 local terms energy: -146.075842 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -23.292 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -523.211019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211019 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.283 local terms energy: -144.486800 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -460.046124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.046124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.046124 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -134.224 Base-Backbone interact. energy: 0.100 local terms energy: -163.123441 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -309.859497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.859497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859497 (E_RNA) where: Base-Base interactions energy: -190.556 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.098 local terms energy: -119.205727 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -19.678 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -253.517821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.517821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.517821 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.877 local terms energy: -133.706851 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -687.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.428246 (E_RNA) where: Base-Base interactions energy: -483.343 where: short stacking energy: -198.604 Base-Backbone interact. energy: -0.019 local terms energy: -204.066678 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -656.814754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.814754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.814754 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -201.681 Base-Backbone interact. energy: -0.477 local terms energy: -216.103836 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -649.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.441981 (E_RNA) where: Base-Base interactions energy: -455.900 where: short stacking energy: -182.944 Base-Backbone interact. energy: -1.742 local terms energy: -191.800036 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -596.760574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760574 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -180.195 Base-Backbone interact. energy: -1.750 local terms energy: -172.500517 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -510.125723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125723 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -157.606 Base-Backbone interact. energy: -1.148 local terms energy: -145.903318 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -522.505901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505901 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -158.906 Base-Backbone interact. energy: -2.081 local terms energy: -150.783566 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -486.939067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.939067 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.249 local terms energy: -153.431546 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -38.551 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -408.116600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.116600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.116600 (E_RNA) where: Base-Base interactions energy: -269.472 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.660 local terms energy: -137.985267 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -304.643780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.643780 (E_RNA) where: Base-Base interactions energy: -177.172 where: short stacking energy: -82.440 Base-Backbone interact. energy: 0.028 local terms energy: -127.500327 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -193.955820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.955820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.955820 (E_RNA) where: Base-Base interactions energy: -77.301 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.727 local terms energy: -115.927725 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -14.454 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -676.254240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.254240 (E_RNA) where: Base-Base interactions energy: -464.248 where: short stacking energy: -215.498 Base-Backbone interact. energy: -0.846 local terms energy: -211.161204 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -685.058696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.058696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.058696 (E_RNA) where: Base-Base interactions energy: -481.977 where: short stacking energy: -186.569 Base-Backbone interact. energy: -0.632 local terms energy: -202.449772 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -605.190149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190149 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -182.323 Base-Backbone interact. energy: 0.219 local terms energy: -195.455366 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -654.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.614776 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -194.699 Base-Backbone interact. energy: 1.610 local terms energy: -192.789380 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.617589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617589 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.025 local terms energy: -178.320737 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.765773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765773 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.660 local terms energy: -156.864673 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -448.577937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.577937 (E_RNA) where: Base-Base interactions energy: -291.735 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.046 local terms energy: -156.796998 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -463.839155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.839155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839155 (E_RNA) where: Base-Base interactions energy: -301.368 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.165 local terms energy: -162.306608 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -327.786765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.786765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.786765 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -101.979 Base-Backbone interact. energy: 0.689 local terms energy: -132.501591 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -183.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.057161 (E_RNA) where: Base-Base interactions energy: -63.355 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.398 local terms energy: -119.303882 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: 6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -661.703954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.703954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.703954 (E_RNA) where: Base-Base interactions energy: -458.167 where: short stacking energy: -192.654 Base-Backbone interact. energy: -1.385 local terms energy: -202.152039 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -683.378933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.378933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.378933 (E_RNA) where: Base-Base interactions energy: -481.036 where: short stacking energy: -199.729 Base-Backbone interact. energy: -0.833 local terms energy: -201.510483 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -55.186 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -615.768702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768702 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -190.261 Base-Backbone interact. energy: -1.214 local terms energy: -196.740879 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -651.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.715163 (E_RNA) where: Base-Base interactions energy: -461.265 where: short stacking energy: -196.593 Base-Backbone interact. energy: -1.406 local terms energy: -189.045039 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -31.316 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -522.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794007 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -163.478 Base-Backbone interact. energy: 1.887 local terms energy: -181.422466 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -43.544 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -476.997921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.997921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997921 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -139.156 Base-Backbone interact. energy: -1.525 local terms energy: -162.575765 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -496.703058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.703058 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.172 local terms energy: -143.480701 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.835 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -434.503576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.503576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.503576 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -124.090 Base-Backbone interact. energy: -2.625 local terms energy: -149.999144 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -363.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538014 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -102.701 Base-Backbone interact. energy: -1.464 local terms energy: -131.514986 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -194.706867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.706867 (E_RNA) where: Base-Base interactions energy: -65.538 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.277 local terms energy: -128.892800 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -687.307218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.307218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.307218 (E_RNA) where: Base-Base interactions energy: -481.896 where: short stacking energy: -198.950 Base-Backbone interact. energy: -1.226 local terms energy: -204.185846 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -660.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.002249 (E_RNA) where: Base-Base interactions energy: -451.984 where: short stacking energy: -201.452 Base-Backbone interact. energy: -0.392 local terms energy: -207.626142 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -61.320 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -667.538420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.538420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.538420 (E_RNA) where: Base-Base interactions energy: -475.804 where: short stacking energy: -199.062 Base-Backbone interact. energy: -1.153 local terms energy: -190.581519 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -53.772 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -603.486344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486344 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -189.220 Base-Backbone interact. energy: -1.702 local terms energy: -194.806294 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -51.233 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -510.936800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.936800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.936800 (E_RNA) where: Base-Base interactions energy: -350.083 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.693 local terms energy: -160.161067 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -501.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085052 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.683 local terms energy: -169.463557 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -485.885589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.885589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.885589 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -155.084 Base-Backbone interact. energy: -2.378 local terms energy: -167.156185 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -439.689829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.689829 (E_RNA) where: Base-Base interactions energy: -305.912 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.423 local terms energy: -133.354162 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -378.427986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.427986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427986 (E_RNA) where: Base-Base interactions energy: -240.632 where: short stacking energy: -108.083 Base-Backbone interact. energy: 0.079 local terms energy: -137.875032 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -19.033 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -175.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110646 (E_RNA) where: Base-Base interactions energy: -62.638 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.766 local terms energy: -111.706646 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: 3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -678.811127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.811127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.811127 (E_RNA) where: Base-Base interactions energy: -486.166 where: short stacking energy: -186.853 Base-Backbone interact. energy: -0.882 local terms energy: -191.762671 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -53.201 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -679.985480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.985480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.985480 (E_RNA) where: Base-Base interactions energy: -479.566 where: short stacking energy: -194.563 Base-Backbone interact. energy: -0.290 local terms energy: -200.128616 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -647.710778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.710778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.710778 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -190.153 Base-Backbone interact. energy: -0.557 local terms energy: -199.774268 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -589.394332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394332 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -186.696 Base-Backbone interact. energy: -0.411 local terms energy: -183.240482 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.698 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -513.205748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205748 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.496 local terms energy: -163.670769 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -512.165423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165423 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -151.487 Base-Backbone interact. energy: -2.158 local terms energy: -142.309712 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -30.220 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -445.571264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.571264 (E_RNA) where: Base-Base interactions energy: -305.027 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.192 local terms energy: -140.352563 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -360.350274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350274 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -102.809 Base-Backbone interact. energy: 0.011 local terms energy: -141.271939 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -18.959 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -429.095433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.095433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.095433 (E_RNA) where: Base-Base interactions energy: -294.285 where: short stacking energy: -129.146 Base-Backbone interact. energy: 1.209 local terms energy: -136.019271 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -174.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.064938 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -56.280 Base-Backbone interact. energy: 1.054 local terms energy: -106.982022 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: 6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -702.795512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.795512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.795512 (E_RNA) where: Base-Base interactions energy: -511.880 where: short stacking energy: -218.250 Base-Backbone interact. energy: -0.557 local terms energy: -190.357603 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -54.358 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -663.037003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.037003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.037003 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -190.881 Base-Backbone interact. energy: -0.571 local terms energy: -190.068978 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -658.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.185587 (E_RNA) where: Base-Base interactions energy: -456.432 where: short stacking energy: -196.924 Base-Backbone interact. energy: -0.026 local terms energy: -201.727516 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -62.272 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -595.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751935 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.330 local terms energy: -185.881233 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -525.785607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785607 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -157.662 Base-Backbone interact. energy: -1.283 local terms energy: -170.547164 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -38.828 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -509.845113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.845113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845113 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -153.967 Base-Backbone interact. energy: 0.204 local terms energy: -164.233031 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.629 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -470.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.010387 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.643 local terms energy: -164.045268 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -380.896360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.896360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.896360 (E_RNA) where: Base-Base interactions energy: -227.612 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.972 local terms energy: -152.312091 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -462.166379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.166379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.166379 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.727 local terms energy: -139.954607 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -179.884393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.884393 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -52.744 Base-Backbone interact. energy: 0.201 local terms energy: -108.753069 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -700.919882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.919882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.919882 (E_RNA) where: Base-Base interactions energy: -501.100 where: short stacking energy: -216.159 Base-Backbone interact. energy: 0.015 local terms energy: -199.834834 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -665.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.687043 (E_RNA) where: Base-Base interactions energy: -464.694 where: short stacking energy: -201.553 Base-Backbone interact. energy: -1.186 local terms energy: -199.806699 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -648.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.997926 (E_RNA) where: Base-Base interactions energy: -459.956 where: short stacking energy: -185.888 Base-Backbone interact. energy: -0.269 local terms energy: -188.773696 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.587900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587900 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.409 local terms energy: -182.114306 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -42.673 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: 105 Temperature: 1.100000 Total energy: -516.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.156730 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -163.435 Base-Backbone interact. energy: -1.036 local terms energy: -170.163327 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -477.559010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.559010 (E_RNA) where: Base-Base interactions energy: -316.173 where: short stacking energy: -144.338 Base-Backbone interact. energy: -1.122 local terms energy: -160.263791 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -471.967324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967324 (E_RNA) where: Base-Base interactions energy: -320.986 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.820 local terms energy: -150.161447 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -484.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.436016 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -139.999 Base-Backbone interact. energy: 3.491 local terms energy: -165.250227 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -351.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.670539 (E_RNA) where: Base-Base interactions energy: -224.123 where: short stacking energy: -93.798 Base-Backbone interact. energy: 0.750 local terms energy: -128.298193 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -181.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.832597 (E_RNA) where: Base-Base interactions energy: -63.562 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.804 local terms energy: -117.466384 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -691.634439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.634439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.634439 (E_RNA) where: Base-Base interactions energy: -491.781 where: short stacking energy: -197.616 Base-Backbone interact. energy: 0.822 local terms energy: -200.676132 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -32.908 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -658.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.011637 (E_RNA) where: Base-Base interactions energy: -455.940 where: short stacking energy: -200.787 Base-Backbone interact. energy: -0.396 local terms energy: -201.676422 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -55.878 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -653.724787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.724787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.724787 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -184.541 Base-Backbone interact. energy: 0.524 local terms energy: -190.621761 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -577.819628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819628 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -177.335 Base-Backbone interact. energy: 1.028 local terms energy: -175.100403 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.583 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -506.040060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.040060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.040060 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.404 local terms energy: -180.935191 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -43.238 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: 106 Temperature: 1.150000 Total energy: -499.870677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.870677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.870677 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -170.614 Base-Backbone interact. energy: 1.597 local terms energy: -150.921985 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -457.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182226 (E_RNA) where: Base-Base interactions energy: -318.003 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.449 local terms energy: -138.729865 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -29.434 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -465.075325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.075325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.075325 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.673 local terms energy: -146.144386 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -377.490672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.490672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490672 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -112.204 Base-Backbone interact. energy: -1.230 local terms energy: -134.229983 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -187.665280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.665280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.665280 (E_RNA) where: Base-Base interactions energy: -73.172 where: short stacking energy: -56.748 Base-Backbone interact. energy: -0.672 local terms energy: -113.821613 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -4.106 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -696.276698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.276698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.276698 (E_RNA) where: Base-Base interactions energy: -509.343 where: short stacking energy: -205.961 Base-Backbone interact. energy: 0.180 local terms energy: -187.113473 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -660.913339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.913339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913339 (E_RNA) where: Base-Base interactions energy: -475.807 where: short stacking energy: -191.270 Base-Backbone interact. energy: -0.558 local terms energy: -184.548125 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -51.563 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -641.911909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.911909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911909 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -200.371 Base-Backbone interact. energy: -0.728 local terms energy: -198.729660 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.163249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163249 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.514 local terms energy: -187.192637 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -526.823173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823173 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.733 local terms energy: -160.260928 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.600 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.967671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967671 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -153.080 Base-Backbone interact. energy: 1.618 local terms energy: -170.750778 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -35.009 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -489.227520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.227520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.227520 (E_RNA) where: Base-Base interactions energy: -341.376 where: short stacking energy: -137.979 Base-Backbone interact. energy: -1.566 local terms energy: -146.285502 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -466.305159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.305159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305159 (E_RNA) where: Base-Base interactions energy: -318.621 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.663 local terms energy: -147.021432 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -392.046856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.046856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.046856 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.469 local terms energy: -141.614489 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -19.702 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -160.092125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.092125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.092125 (E_RNA) where: Base-Base interactions energy: -62.997 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.482 local terms energy: -96.613837 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -688.528133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.528133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.528133 (E_RNA) where: Base-Base interactions energy: -494.295 where: short stacking energy: -203.619 Base-Backbone interact. energy: -0.621 local terms energy: -193.611368 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -55.539 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -667.981220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.981220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.981220 (E_RNA) where: Base-Base interactions energy: -477.384 where: short stacking energy: -202.566 Base-Backbone interact. energy: -0.022 local terms energy: -190.575448 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -661.545449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.545449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.545449 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -205.298 Base-Backbone interact. energy: -0.039 local terms energy: -213.355016 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -62.663 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -585.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619026 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -165.864 Base-Backbone interact. energy: 0.344 local terms energy: -182.426265 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -545.408920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408920 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -183.793 Base-Backbone interact. energy: -1.107 local terms energy: -165.651386 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -505.532310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532310 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -165.285 Base-Backbone interact. energy: -1.053 local terms energy: -172.693566 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.639 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -499.085294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085294 (E_RNA) where: Base-Base interactions energy: -346.038 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.342 local terms energy: -152.705013 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -34.873 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -434.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.847454 (E_RNA) where: Base-Base interactions energy: -302.430 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.645 local terms energy: -131.772318 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -30.408 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -389.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.187958 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.257 local terms energy: -149.883469 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -203.419306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.419306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.419306 (E_RNA) where: Base-Base interactions energy: -94.030 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.718 local terms energy: -108.670467 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -698.270996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.270996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.270996 (E_RNA) where: Base-Base interactions energy: -490.879 where: short stacking energy: -204.070 Base-Backbone interact. energy: -1.217 local terms energy: -206.175217 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -25.617 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -663.320114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.320114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.320114 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.590 local terms energy: -214.602662 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -642.654596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.654596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.654596 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -186.648 Base-Backbone interact. energy: 0.351 local terms energy: -202.056659 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -582.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.809573 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -180.905 Base-Backbone interact. energy: 0.007 local terms energy: -178.491156 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.869 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -557.251306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251306 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.752 local terms energy: -180.948627 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -498.134468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134468 (E_RNA) where: Base-Base interactions energy: -332.675 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.842 local terms energy: -164.616858 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -496.752666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752666 (E_RNA) where: Base-Base interactions energy: -333.711 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.754 local terms energy: -162.287535 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -41.080 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -425.748016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.748016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.748016 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -125.568 Base-Backbone interact. energy: -1.192 local terms energy: -128.362047 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -401.712426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.712426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.712426 (E_RNA) where: Base-Base interactions energy: -274.199 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.703 local terms energy: -126.810962 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -179.997634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997634 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.196 local terms energy: -111.420633 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -691.854923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.854923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.854923 (E_RNA) where: Base-Base interactions energy: -494.996 where: short stacking energy: -204.155 Base-Backbone interact. energy: -0.060 local terms energy: -196.798261 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -647.562596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.562596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.562596 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -188.595 Base-Backbone interact. energy: -0.119 local terms energy: -201.169881 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -54.368 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -662.460604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.460604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.460604 (E_RNA) where: Base-Base interactions energy: -477.509 where: short stacking energy: -186.838 Base-Backbone interact. energy: -0.621 local terms energy: -184.331318 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -588.297883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297883 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.631 local terms energy: -174.184723 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -53.709 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -554.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861513 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -164.337 Base-Backbone interact. energy: -1.497 local terms energy: -177.163620 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -497.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807982 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -156.710 Base-Backbone interact. energy: 0.552 local terms energy: -153.225462 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -467.734540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.734540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734540 (E_RNA) where: Base-Base interactions energy: -309.919 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.659 local terms energy: -157.156546 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -351.751554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.751554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.751554 (E_RNA) where: Base-Base interactions energy: -220.941 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.593 local terms energy: -130.216972 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -17.593 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -394.614912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.614912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.614912 (E_RNA) where: Base-Base interactions energy: -246.622 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.828 local terms energy: -147.164795 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -31.046 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -198.492312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.492312 (E_RNA) where: Base-Base interactions energy: -75.318 where: short stacking energy: -63.085 Base-Backbone interact. energy: -1.429 local terms energy: -121.745374 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -695.656907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.656907 (E_RNA) where: Base-Base interactions energy: -501.129 where: short stacking energy: -207.589 Base-Backbone interact. energy: -0.388 local terms energy: -194.139805 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -54.375 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -672.370688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.370688 (E_RNA) where: Base-Base interactions energy: -475.884 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.145 local terms energy: -196.340953 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -654.933491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.933491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.933491 (E_RNA) where: Base-Base interactions energy: -467.586 where: short stacking energy: -201.161 Base-Backbone interact. energy: -1.008 local terms energy: -186.340143 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -60.477 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.568870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568870 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -170.833 Base-Backbone interact. energy: -1.143 local terms energy: -178.132627 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -532.841944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841944 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -152.967 Base-Backbone interact. energy: 0.205 local terms energy: -177.991355 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -493.327957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327957 (E_RNA) where: Base-Base interactions energy: -321.466 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.868 local terms energy: -170.994842 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -464.353969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.353969 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.720 local terms energy: -171.722768 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -348.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.867267 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -91.569 Base-Backbone interact. energy: -1.030 local terms energy: -147.339014 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -393.036307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.036307 (E_RNA) where: Base-Base interactions energy: -270.086 where: short stacking energy: -128.965 Base-Backbone interact. energy: -1.072 local terms energy: -121.877649 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -24.606 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -174.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.193528 (E_RNA) where: Base-Base interactions energy: -67.750 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.459 local terms energy: -105.984974 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: 7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -683.241717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.241717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.241717 (E_RNA) where: Base-Base interactions energy: -477.980 where: short stacking energy: -199.222 Base-Backbone interact. energy: -2.741 local terms energy: -202.520894 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -50.955 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -697.551724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.551724 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -213.561 Base-Backbone interact. energy: -0.668 local terms energy: -201.548842 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -644.559115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.559115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.559115 (E_RNA) where: Base-Base interactions energy: -461.667 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.263 local terms energy: -182.629202 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.134101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.134101 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.015 local terms energy: -170.990701 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -542.951993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951993 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.708 local terms energy: -168.878832 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -26.652 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -522.762038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762038 (E_RNA) where: Base-Base interactions energy: -356.793 where: short stacking energy: -160.270 Base-Backbone interact. energy: -1.702 local terms energy: -164.266631 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -469.271499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.271499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271499 (E_RNA) where: Base-Base interactions energy: -302.778 where: short stacking energy: -136.305 Base-Backbone interact. energy: 1.173 local terms energy: -167.667269 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -325.248762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.248762 (E_RNA) where: Base-Base interactions energy: -205.333 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.506 local terms energy: -119.409760 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -360.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770799 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.681 local terms energy: -126.919789 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -183.313402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.313402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.313402 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.739 local terms energy: -102.648817 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -679.066417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.066417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.066417 (E_RNA) where: Base-Base interactions energy: -478.575 where: short stacking energy: -203.211 Base-Backbone interact. energy: -0.098 local terms energy: -200.393385 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -699.128722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.128722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.128722 (E_RNA) where: Base-Base interactions energy: -495.389 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.109 local terms energy: -203.630792 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -647.675225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.675225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675225 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -196.361 Base-Backbone interact. energy: -0.877 local terms energy: -198.516906 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.164348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164348 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -178.982 Base-Backbone interact. energy: -0.747 local terms energy: -162.968016 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -44.108 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -569.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231214 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -179.460 Base-Backbone interact. energy: 0.253 local terms energy: -189.208370 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.772 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -498.307718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307718 (E_RNA) where: Base-Base interactions energy: -336.587 where: short stacking energy: -146.107 Base-Backbone interact. energy: 0.842 local terms energy: -162.562647 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -468.638990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.638990 (E_RNA) where: Base-Base interactions energy: -324.090 where: short stacking energy: -138.142 Base-Backbone interact. energy: -1.339 local terms energy: -143.209597 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -385.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436099 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -115.832 Base-Backbone interact. energy: 0.581 local terms energy: -131.753392 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -295.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.432933 (E_RNA) where: Base-Base interactions energy: -164.797 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.556 local terms energy: -130.080855 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -171.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.575257 (E_RNA) where: Base-Base interactions energy: -74.198 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.612 local terms energy: -96.765512 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -11.480 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -690.536179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.536179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.536179 (E_RNA) where: Base-Base interactions energy: -479.597 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.626 local terms energy: -210.313294 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -693.134429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.134429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.134429 (E_RNA) where: Base-Base interactions energy: -487.127 where: short stacking energy: -212.828 Base-Backbone interact. energy: -0.491 local terms energy: -205.516038 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -643.003653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.003653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.003653 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -186.684 Base-Backbone interact. energy: -0.879 local terms energy: -206.058163 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -606.257305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.257305 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -184.424 Base-Backbone interact. energy: 0.050 local terms energy: -185.975264 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -520.493653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493653 (E_RNA) where: Base-Base interactions energy: -348.172 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.329 local terms energy: -171.993329 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -514.764230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.764230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764230 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -157.940 Base-Backbone interact. energy: -1.007 local terms energy: -160.823941 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -463.435871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.435871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435871 (E_RNA) where: Base-Base interactions energy: -313.106 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.781 local terms energy: -149.548791 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -404.249202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.249202 (E_RNA) where: Base-Base interactions energy: -257.197 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.932 local terms energy: -146.120429 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -381.317926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.317926 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.570 local terms energy: -146.306924 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -183.160833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.160833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.160833 (E_RNA) where: Base-Base interactions energy: -76.537 where: short stacking energy: -59.339 Base-Backbone interact. energy: 1.126 local terms energy: -107.750401 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -1.212 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: 115 Temperature: 0.900000 Total energy: -692.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.999993 (E_RNA) where: Base-Base interactions energy: -485.738 where: short stacking energy: -202.128 Base-Backbone interact. energy: -0.906 local terms energy: -206.355925 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -687.286538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.286538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.286538 (E_RNA) where: Base-Base interactions energy: -487.351 where: short stacking energy: -210.582 Base-Backbone interact. energy: 0.059 local terms energy: -199.994774 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -638.480659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.480659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.480659 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -197.245 Base-Backbone interact. energy: -1.413 local terms energy: -195.519561 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -605.757682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757682 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -197.115 Base-Backbone interact. energy: 0.308 local terms energy: -198.202470 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -520.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.202133 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -152.944 Base-Backbone interact. energy: -2.312 local terms energy: -175.909155 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.842 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -498.869499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.869499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869499 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.589 local terms energy: -165.269502 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -481.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.420674 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -137.440 Base-Backbone interact. energy: 2.027 local terms energy: -152.312098 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -403.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.864827 (E_RNA) where: Base-Base interactions energy: -244.146 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.509 local terms energy: -160.227549 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -24.564 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -432.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.906932 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.277 local terms energy: -144.497540 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -183.760517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.760517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.760517 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -65.871 Base-Backbone interact. energy: 0.636 local terms energy: -105.447733 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -692.397776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.397776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.397776 (E_RNA) where: Base-Base interactions energy: -491.054 where: short stacking energy: -206.482 Base-Backbone interact. energy: -0.670 local terms energy: -200.673733 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -670.940067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.940067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.940067 (E_RNA) where: Base-Base interactions energy: -475.308 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.158 local terms energy: -195.474224 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -635.308820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.308820 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -193.248 Base-Backbone interact. energy: -1.226 local terms energy: -185.385891 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -596.370851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370851 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.972 local terms energy: -186.808073 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -39.484 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -525.012843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.012843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012843 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -161.632 Base-Backbone interact. energy: 1.556 local terms energy: -153.967170 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -35.256 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -497.844746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.844746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.844746 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.748 local terms energy: -172.212292 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -37.782 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044449 (E_RNA) where: Base-Base interactions energy: -329.820 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.166 local terms energy: -180.058745 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -380.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522345 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.624 local terms energy: -146.288985 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -406.201104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.201104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.201104 (E_RNA) where: Base-Base interactions energy: -272.653 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.669 local terms energy: -132.879208 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -27.718 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -185.244806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.244806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.244806 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -53.015 Base-Backbone interact. energy: -1.604 local terms energy: -97.918876 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 7.115 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -691.954424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.954424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.954424 (E_RNA) where: Base-Base interactions energy: -485.820 where: short stacking energy: -212.980 Base-Backbone interact. energy: -1.079 local terms energy: -205.055056 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -693.912592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.912592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.912592 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -199.608 Base-Backbone interact. energy: -1.230 local terms energy: -206.117737 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -636.316139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.316139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316139 (E_RNA) where: Base-Base interactions energy: -455.161 where: short stacking energy: -199.194 Base-Backbone interact. energy: -0.282 local terms energy: -180.873479 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -56.079 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -576.270805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270805 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -164.895 Base-Backbone interact. energy: 0.749 local terms energy: -168.278710 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.564 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: 117 Temperature: 1.100000 Total energy: -531.502355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502355 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.621 local terms energy: -175.154533 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -513.699313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699313 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.685 local terms energy: -162.843822 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -481.138598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138598 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -145.135 Base-Backbone interact. energy: -1.341 local terms energy: -165.672480 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -409.613223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.613223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613223 (E_RNA) where: Base-Base interactions energy: -271.796 where: short stacking energy: -135.793 Base-Backbone interact. energy: -1.234 local terms energy: -136.583839 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -346.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384243 (E_RNA) where: Base-Base interactions energy: -227.831 where: short stacking energy: -95.984 Base-Backbone interact. energy: -1.462 local terms energy: -117.091242 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -181.818396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.818396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.818396 (E_RNA) where: Base-Base interactions energy: -80.620 where: short stacking energy: -75.690 Base-Backbone interact. energy: -1.860 local terms energy: -99.338616 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: 0.155 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -700.417312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.417312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.417312 (E_RNA) where: Base-Base interactions energy: -484.360 where: short stacking energy: -199.105 Base-Backbone interact. energy: -0.302 local terms energy: -215.755289 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -691.928536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.928536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.928536 (E_RNA) where: Base-Base interactions energy: -489.073 where: short stacking energy: -209.540 Base-Backbone interact. energy: -1.435 local terms energy: -201.420611 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -651.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.094433 (E_RNA) where: Base-Base interactions energy: -449.705 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.165 local terms energy: -201.224606 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -593.961093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961093 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -180.754 Base-Backbone interact. energy: 1.899 local terms energy: -188.272993 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -534.456246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456246 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.108 local terms energy: -168.838526 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -522.256595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256595 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.026 local terms energy: -157.644440 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -471.811847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811847 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -139.627 Base-Backbone interact. energy: -1.289 local terms energy: -143.422611 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -408.157595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.157595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.157595 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.508 local terms energy: -147.738754 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.745 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -356.790435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.790435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.790435 (E_RNA) where: Base-Base interactions energy: -227.761 where: short stacking energy: -113.644 Base-Backbone interact. energy: -2.275 local terms energy: -126.754439 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -196.734286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.734286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.734286 (E_RNA) where: Base-Base interactions energy: -103.711 where: short stacking energy: -60.800 Base-Backbone interact. energy: -0.762 local terms energy: -92.260821 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: 8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -716.746427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.746427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.746427 (E_RNA) where: Base-Base interactions energy: -506.507 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.083 local terms energy: -210.156219 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -29.008 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -691.433466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.433466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.433466 (E_RNA) where: Base-Base interactions energy: -491.739 where: short stacking energy: -193.543 Base-Backbone interact. energy: -1.448 local terms energy: -198.246246 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -658.140404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.140404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.140404 (E_RNA) where: Base-Base interactions energy: -452.377 where: short stacking energy: -196.633 Base-Backbone interact. energy: -0.040 local terms energy: -205.722948 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -58.705 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -594.014965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014965 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.425 local terms energy: -181.870031 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.522 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -548.970390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970390 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -159.460 Base-Backbone interact. energy: -2.458 local terms energy: -182.272891 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -37.903 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -492.511324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511324 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -145.812 Base-Backbone interact. energy: 0.957 local terms energy: -171.475063 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -488.782615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.782615 (E_RNA) where: Base-Base interactions energy: -333.239 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.168 local terms energy: -155.375524 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -377.500083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500083 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -130.422 Base-Backbone interact. energy: 1.072 local terms energy: -135.754519 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -32.077 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -352.935093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.935093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.935093 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -112.791 Base-Backbone interact. energy: 1.435 local terms energy: -130.514682 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -19.467 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -198.312571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.312571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.312571 (E_RNA) where: Base-Base interactions energy: -99.127 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.521 local terms energy: -98.664293 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -702.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.142392 (E_RNA) where: Base-Base interactions energy: -487.846 where: short stacking energy: -210.025 Base-Backbone interact. energy: -0.707 local terms energy: -213.589522 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -681.483190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.483190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.483190 (E_RNA) where: Base-Base interactions energy: -485.809 where: short stacking energy: -192.780 Base-Backbone interact. energy: -0.452 local terms energy: -195.222515 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -49.623 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -649.859921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.859921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.859921 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -188.208 Base-Backbone interact. energy: -0.371 local terms energy: -199.034923 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -594.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401038 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -168.741 Base-Backbone interact. energy: 1.498 local terms energy: -169.530471 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -479.777010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.777010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.777010 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.954 local terms energy: -174.121785 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -495.927364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927364 (E_RNA) where: Base-Base interactions energy: -337.159 where: short stacking energy: -160.740 Base-Backbone interact. energy: 0.027 local terms energy: -158.795151 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -40.482 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -516.358611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358611 (E_RNA) where: Base-Base interactions energy: -350.320 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.110 local terms energy: -165.928146 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -378.877452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.877452 (E_RNA) where: Base-Base interactions energy: -242.482 where: short stacking energy: -116.564 Base-Backbone interact. energy: -1.145 local terms energy: -135.250713 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -352.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916691 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -99.421 Base-Backbone interact. energy: -1.819 local terms energy: -143.297890 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -24.106 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -169.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.717918 (E_RNA) where: Base-Base interactions energy: -66.160 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.940 local terms energy: -102.618286 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: 3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -697.156836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.156836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.156836 (E_RNA) where: Base-Base interactions energy: -493.037 where: short stacking energy: -204.866 Base-Backbone interact. energy: -0.269 local terms energy: -203.850545 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -685.856598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.856598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.856598 (E_RNA) where: Base-Base interactions energy: -492.331 where: short stacking energy: -214.971 Base-Backbone interact. energy: -0.141 local terms energy: -193.384636 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -31.950 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -641.569094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.569094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.569094 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -199.983 Base-Backbone interact. energy: -0.383 local terms energy: -198.584863 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -23.428 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.047723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047723 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -182.471 Base-Backbone interact. energy: -2.123 local terms energy: -178.406650 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -468.723186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723186 (E_RNA) where: Base-Base interactions energy: -320.610 where: short stacking energy: -139.133 Base-Backbone interact. energy: -1.069 local terms energy: -147.044192 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -524.604235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604235 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -167.560 Base-Backbone interact. energy: -1.603 local terms energy: -171.424416 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -481.921950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.921950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921950 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.102 local terms energy: -145.874280 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -33.017 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: 121 Temperature: 1.250000 Total energy: -382.401003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.401003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.401003 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.150 local terms energy: -123.455184 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -22.214 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -345.984729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.984729 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -106.536 Base-Backbone interact. energy: -1.256 local terms energy: -115.152857 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -171.056294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.056294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.056294 (E_RNA) where: Base-Base interactions energy: -60.298 where: short stacking energy: -53.612 Base-Backbone interact. energy: 1.398 local terms energy: -112.155699 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -0.177 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -692.443794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.443794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.443794 (E_RNA) where: Base-Base interactions energy: -490.702 where: short stacking energy: -194.746 Base-Backbone interact. energy: 0.016 local terms energy: -201.757099 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -682.109408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.109408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.109408 (E_RNA) where: Base-Base interactions energy: -486.848 where: short stacking energy: -197.737 Base-Backbone interact. energy: 0.532 local terms energy: -195.793501 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -50.511 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -636.921045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.921045 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -189.595 Base-Backbone interact. energy: 1.329 local terms energy: -190.201582 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -600.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337781 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.463 local terms energy: -181.273841 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -46.424 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -529.888313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.888313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888313 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -164.774 Base-Backbone interact. energy: 0.393 local terms energy: -165.486227 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.379 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -481.713131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.713131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.713131 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -143.518 Base-Backbone interact. energy: 2.748 local terms energy: -159.879869 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.061 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: 122 Temperature: 1.200000 Total energy: -487.772104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772104 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.242 local terms energy: -152.417124 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -411.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.490181 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.076 local terms energy: -142.901188 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.122 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -313.400418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.400418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.400418 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -104.385 Base-Backbone interact. energy: -1.308 local terms energy: -118.166515 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -166.929992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.929992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.929992 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -63.080 Base-Backbone interact. energy: 1.504 local terms energy: -103.189071 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -680.832529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.832529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.832529 (E_RNA) where: Base-Base interactions energy: -485.211 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.568 local terms energy: -195.054143 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -60.494 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -688.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.989533 (E_RNA) where: Base-Base interactions energy: -489.727 where: short stacking energy: -199.695 Base-Backbone interact. energy: -0.103 local terms energy: -199.160393 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -651.908425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.908425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.908425 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -196.401 Base-Backbone interact. energy: -1.438 local terms energy: -197.862827 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -52.766 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: 123 Temperature: 1.050000 Total energy: -547.466069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466069 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.732 local terms energy: -165.755338 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -42.158 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -571.481339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481339 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -171.801 Base-Backbone interact. energy: -1.081 local terms energy: -171.502761 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -518.215036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.215036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215036 (E_RNA) where: Base-Base interactions energy: -344.270 where: short stacking energy: -150.125 Base-Backbone interact. energy: -1.207 local terms energy: -172.738033 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -457.805348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.805348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.805348 (E_RNA) where: Base-Base interactions energy: -298.366 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.205 local terms energy: -159.234255 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -426.492431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.492431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.492431 (E_RNA) where: Base-Base interactions energy: -275.716 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.384 local terms energy: -150.392751 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -27.160 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -284.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333298 (E_RNA) where: Base-Base interactions energy: -160.063 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.791 local terms energy: -123.479692 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -11.414 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -179.361466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.361466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.361466 (E_RNA) where: Base-Base interactions energy: -77.964 where: short stacking energy: -53.873 Base-Backbone interact. energy: 0.991 local terms energy: -102.389242 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 2.110 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -701.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.917619 (E_RNA) where: Base-Base interactions energy: -493.692 where: short stacking energy: -209.214 Base-Backbone interact. energy: -1.340 local terms energy: -206.884658 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -683.146957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.146957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.146957 (E_RNA) where: Base-Base interactions energy: -492.701 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.639 local terms energy: -189.807269 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -650.922343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.922343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.922343 (E_RNA) where: Base-Base interactions energy: -455.259 where: short stacking energy: -186.196 Base-Backbone interact. energy: -1.289 local terms energy: -194.374432 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -531.243262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.243262 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.932 local terms energy: -172.101981 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -593.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431217 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.515 local terms energy: -176.922236 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -53.516 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -527.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225497 (E_RNA) where: Base-Base interactions energy: -356.993 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.432 local terms energy: -169.800508 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -453.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.064766 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.692 local terms energy: -149.171073 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -465.127715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.127715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127715 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -151.203 Base-Backbone interact. energy: 0.045 local terms energy: -149.528437 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -335.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376441 (E_RNA) where: Base-Base interactions energy: -211.666 where: short stacking energy: -101.562 Base-Backbone interact. energy: -1.629 local terms energy: -122.081585 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -188.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.829928 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -69.472 Base-Backbone interact. energy: 0.492 local terms energy: -95.680030 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -4.642 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -716.963401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.963401 (E_RNA) where: Base-Base interactions energy: -514.281 where: short stacking energy: -218.880 Base-Backbone interact. energy: -1.507 local terms energy: -201.175090 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -56.876 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -686.526997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.526997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.526997 (E_RNA) where: Base-Base interactions energy: -495.284 where: short stacking energy: -202.245 Base-Backbone interact. energy: -0.437 local terms energy: -190.805519 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -53.017 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -640.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.240014 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -193.896 Base-Backbone interact. energy: -1.782 local terms energy: -194.503539 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.572317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572317 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -188.515 Base-Backbone interact. energy: -0.525 local terms energy: -177.994393 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -519.851681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851681 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.405 local terms energy: -177.364913 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -536.913644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913644 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -167.668 Base-Backbone interact. energy: -2.470 local terms energy: -166.268676 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -40.195 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -487.296133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.296133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296133 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -149.337 Base-Backbone interact. energy: -1.482 local terms energy: -161.273070 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -418.020662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.020662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020662 (E_RNA) where: Base-Base interactions energy: -280.730 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.497 local terms energy: -136.793745 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -36.498 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -386.099648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.099648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.099648 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.362 local terms energy: -124.543714 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -178.646769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646769 (E_RNA) where: Base-Base interactions energy: -74.327 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.451 local terms energy: -103.868994 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: 5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -702.028788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.028788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.028788 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -207.973 Base-Backbone interact. energy: 0.247 local terms energy: -205.606295 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -57.796 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -682.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.477042 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -192.069 Base-Backbone interact. energy: 0.391 local terms energy: -206.538089 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -55.575 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -584.468377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468377 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -179.560 Base-Backbone interact. energy: -1.491 local terms energy: -182.447062 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -625.952422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.952422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.952422 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.875 local terms energy: -195.777932 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -31.723 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -523.700849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700849 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.258 local terms energy: -162.703861 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -43.217 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -539.816196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816196 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.080 local terms energy: -165.619570 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -465.711320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711320 (E_RNA) where: Base-Base interactions energy: -300.625 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.387 local terms energy: -164.699689 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -443.727352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727352 (E_RNA) where: Base-Base interactions energy: -287.112 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.931 local terms energy: -155.684613 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -423.953701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.953701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.953701 (E_RNA) where: Base-Base interactions energy: -281.014 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.301 local terms energy: -142.638583 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -186.134589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.134589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.134589 (E_RNA) where: Base-Base interactions energy: -74.964 where: short stacking energy: -62.180 Base-Backbone interact. energy: 1.898 local terms energy: -113.068068 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -704.719852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.719852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.719852 (E_RNA) where: Base-Base interactions energy: -506.622 where: short stacking energy: -208.804 Base-Backbone interact. energy: -1.190 local terms energy: -196.907297 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -680.673205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.673205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.673205 (E_RNA) where: Base-Base interactions energy: -473.621 where: short stacking energy: -198.072 Base-Backbone interact. energy: 1.086 local terms energy: -208.138016 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -578.806568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806568 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.308 local terms energy: -183.492700 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -597.065759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065759 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -183.863 Base-Backbone interact. energy: -1.362 local terms energy: -172.221643 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -512.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049972 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -167.994 Base-Backbone interact. energy: 0.132 local terms energy: -158.590447 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -522.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444563 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -151.438 Base-Backbone interact. energy: -2.157 local terms energy: -160.567863 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -471.189784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.189784 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.433 local terms energy: -161.037581 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -436.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.770679 (E_RNA) where: Base-Base interactions energy: -295.291 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.613 local terms energy: -140.866629 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -29.362 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -431.791873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791873 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -129.811 Base-Backbone interact. energy: 0.719 local terms energy: -128.685602 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -24.437 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -162.711412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.711412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.711412 (E_RNA) where: Base-Base interactions energy: -58.572 where: short stacking energy: -55.188 Base-Backbone interact. energy: -0.164 local terms energy: -103.974932 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: 0.371 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -705.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.658292 (E_RNA) where: Base-Base interactions energy: -498.488 where: short stacking energy: -210.321 Base-Backbone interact. energy: 1.165 local terms energy: -208.334877 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -681.129504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.129504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.129504 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -200.481 Base-Backbone interact. energy: -1.307 local terms energy: -202.004177 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -626.282244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.282244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.282244 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -194.243 Base-Backbone interact. energy: -0.428 local terms energy: -186.310913 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -588.305719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305719 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.554 local terms energy: -182.722722 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -37.369 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -537.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045705 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.115 local terms energy: -155.244737 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -501.160843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160843 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.517 local terms energy: -156.607693 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -465.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946466 (E_RNA) where: Base-Base interactions energy: -301.726 where: short stacking energy: -137.657 Base-Backbone interact. energy: 1.077 local terms energy: -165.297416 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -439.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.680517 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.471 local terms energy: -151.263822 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -471.667650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.667650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667650 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.474 local terms energy: -130.571341 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -24.960 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -179.334982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.334982 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.426 local terms energy: -106.816195 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -717.031371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.031371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.031371 (E_RNA) where: Base-Base interactions energy: -501.791 where: short stacking energy: -211.463 Base-Backbone interact. energy: -1.451 local terms energy: -213.788750 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -31.523 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -695.966875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.966875 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -208.958 Base-Backbone interact. energy: 0.093 local terms energy: -209.059831 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -634.457834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.457834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.457834 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.411 local terms energy: -185.943408 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -569.046598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046598 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -166.511 Base-Backbone interact. energy: -1.128 local terms energy: -165.827056 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -507.007885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.007885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007885 (E_RNA) where: Base-Base interactions energy: -345.583 where: short stacking energy: -144.854 Base-Backbone interact. energy: -1.066 local terms energy: -160.358855 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -516.689794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.689794 (E_RNA) where: Base-Base interactions energy: -349.192 where: short stacking energy: -163.126 Base-Backbone interact. energy: 0.887 local terms energy: -168.385258 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -43.996 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -458.153613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.153613 (E_RNA) where: Base-Base interactions energy: -310.580 where: short stacking energy: -148.279 Base-Backbone interact. energy: 0.320 local terms energy: -147.894123 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -514.954354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954354 (E_RNA) where: Base-Base interactions energy: -354.019 where: short stacking energy: -150.029 Base-Backbone interact. energy: -1.108 local terms energy: -159.826736 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -30.271 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -405.852747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.852747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.852747 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -122.726 Base-Backbone interact. energy: 2.023 local terms energy: -104.756900 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -193.820858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.820858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.820858 (E_RNA) where: Base-Base interactions energy: -77.654 where: short stacking energy: -64.819 Base-Backbone interact. energy: 2.100 local terms energy: -118.266810 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -705.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.383861 (E_RNA) where: Base-Base interactions energy: -500.125 where: short stacking energy: -225.288 Base-Backbone interact. energy: -0.167 local terms energy: -205.091805 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -684.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.798058 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -200.153 Base-Backbone interact. energy: -1.091 local terms energy: -204.902099 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -619.023651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.023651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.023651 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -193.643 Base-Backbone interact. energy: 1.735 local terms energy: -195.947229 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -626.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.352958 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.253 local terms energy: -192.031942 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -523.920713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.920713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920713 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.848 local terms energy: -175.356995 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.546206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.546206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.546206 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.179 local terms energy: -168.751222 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -549.987131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987131 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.861 local terms energy: -158.949190 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -432.988123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.988123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.988123 (E_RNA) where: Base-Base interactions energy: -291.617 where: short stacking energy: -126.134 Base-Backbone interact. energy: 1.703 local terms energy: -143.074355 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -471.722127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722127 (E_RNA) where: Base-Base interactions energy: -330.412 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.552 local terms energy: -140.757562 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -186.489055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.489055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.489055 (E_RNA) where: Base-Base interactions energy: -80.868 where: short stacking energy: -58.016 Base-Backbone interact. energy: -0.143 local terms energy: -105.478093 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -13.978 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -702.843206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.843206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.843206 (E_RNA) where: Base-Base interactions energy: -490.517 where: short stacking energy: -210.061 Base-Backbone interact. energy: -0.929 local terms energy: -211.397463 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -58.255 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -677.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.370016 (E_RNA) where: Base-Base interactions energy: -479.251 where: short stacking energy: -202.236 Base-Backbone interact. energy: -0.243 local terms energy: -197.875649 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -608.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.226142 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.168 local terms energy: -179.225551 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -627.921017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.921017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.921017 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -205.037 Base-Backbone interact. energy: -1.512 local terms energy: -184.700661 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -60.556 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -499.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073138 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.233 local terms energy: -160.659853 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -552.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039250 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -164.427 Base-Backbone interact. energy: -1.182 local terms energy: -166.781143 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -487.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162276 (E_RNA) where: Base-Base interactions energy: -330.735 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.107 local terms energy: -156.320312 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -483.257010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.257010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257010 (E_RNA) where: Base-Base interactions energy: -338.679 where: short stacking energy: -141.742 Base-Backbone interact. energy: 0.259 local terms energy: -144.836042 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -32.880 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -436.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.348985 (E_RNA) where: Base-Base interactions energy: -292.486 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.727 local terms energy: -143.135403 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -31.352 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -184.879238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879238 (E_RNA) where: Base-Base interactions energy: -56.755 where: short stacking energy: -54.351 Base-Backbone interact. energy: -0.348 local terms energy: -127.776777 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -698.017244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.017244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.017244 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -197.672 Base-Backbone interact. energy: -0.104 local terms energy: -202.684297 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.162482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.162482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.162482 (E_RNA) where: Base-Base interactions energy: -488.987 where: short stacking energy: -207.792 Base-Backbone interact. energy: -1.118 local terms energy: -200.056811 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -55.838 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -635.676179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.676179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.676179 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.099 local terms energy: -201.072180 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -51.697 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -579.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530017 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -169.971 Base-Backbone interact. energy: -1.493 local terms energy: -177.160268 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -564.854013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854013 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -169.810 Base-Backbone interact. energy: -1.134 local terms energy: -173.805583 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -488.366330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366330 (E_RNA) where: Base-Base interactions energy: -332.917 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.398 local terms energy: -155.051725 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -502.933189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.933189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933189 (E_RNA) where: Base-Base interactions energy: -341.114 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.153 local terms energy: -161.666704 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -460.017980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.017980 (E_RNA) where: Base-Base interactions energy: -305.659 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.035 local terms energy: -154.323508 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -411.583369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.583369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.583369 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -121.755 Base-Backbone interact. energy: -0.304 local terms energy: -145.576138 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -193.067234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067234 (E_RNA) where: Base-Base interactions energy: -83.522 where: short stacking energy: -75.400 Base-Backbone interact. energy: -1.092 local terms energy: -108.453310 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.772 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -684.791710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.791710 (E_RNA) where: Base-Base interactions energy: -495.059 where: short stacking energy: -209.434 Base-Backbone interact. energy: -0.896 local terms energy: -188.836493 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -692.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.982319 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -208.321 Base-Backbone interact. energy: -0.543 local terms energy: -196.538088 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -60.526 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -645.533760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.533760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.533760 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.274 local terms energy: -200.262099 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.070624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070624 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -177.205 Base-Backbone interact. energy: -1.099 local terms energy: -180.903182 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.273 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -592.675453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675453 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -175.955 Base-Backbone interact. energy: -1.186 local terms energy: -179.278357 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -25.537 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -495.106471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.106471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.106471 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.155 local terms energy: -158.989002 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -537.284257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284257 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.359 local terms energy: -157.911693 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -446.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.412095 (E_RNA) where: Base-Base interactions energy: -308.620 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.449 local terms energy: -137.343328 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -438.905077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.905077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.905077 (E_RNA) where: Base-Base interactions energy: -294.785 where: short stacking energy: -120.671 Base-Backbone interact. energy: 0.182 local terms energy: -144.302025 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.206082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.206082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.206082 (E_RNA) where: Base-Base interactions energy: -66.389 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.359 local terms energy: -110.457923 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -8.426 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -689.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.045798 (E_RNA) where: Base-Base interactions energy: -494.775 where: short stacking energy: -204.339 Base-Backbone interact. energy: -3.061 local terms energy: -191.209596 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -53.267 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -685.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.741443 (E_RNA) where: Base-Base interactions energy: -485.890 where: short stacking energy: -199.401 Base-Backbone interact. energy: -1.031 local terms energy: -198.820353 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -21.369 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -653.839208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.839208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.839208 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.129 local terms energy: -202.027078 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -57.879 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -583.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941473 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -171.115 Base-Backbone interact. energy: -1.110 local terms energy: -180.046145 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -590.288086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288086 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -178.706 Base-Backbone interact. energy: -1.267 local terms energy: -170.245943 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -39.393 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -497.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066444 (E_RNA) where: Base-Base interactions energy: -337.558 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.802 local terms energy: -158.705524 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.388365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388365 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.164 local terms energy: -156.583186 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -44.871 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -427.308363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.308363 (E_RNA) where: Base-Base interactions energy: -275.037 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.304 local terms energy: -151.967257 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.270320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.270320 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.976 local terms energy: -152.817001 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -169.074393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.074393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.074393 (E_RNA) where: Base-Base interactions energy: -54.833 where: short stacking energy: -55.133 Base-Backbone interact. energy: -1.304 local terms energy: -112.936993 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 0.426 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -712.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.702265 (E_RNA) where: Base-Base interactions energy: -517.338 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.116 local terms energy: -195.248640 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -665.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339414 (E_RNA) where: Base-Base interactions energy: -465.775 where: short stacking energy: -201.229 Base-Backbone interact. energy: -0.543 local terms energy: -199.020859 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -53.516 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -684.715088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.715088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.715088 (E_RNA) where: Base-Base interactions energy: -482.804 where: short stacking energy: -198.527 Base-Backbone interact. energy: -0.805 local terms energy: -201.105803 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -54.342 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -588.196504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196504 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -176.122 Base-Backbone interact. energy: -0.569 local terms energy: -163.943949 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -583.146660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146660 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -184.149 Base-Backbone interact. energy: 0.366 local terms energy: -175.338451 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -558.838528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838528 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -164.157 Base-Backbone interact. energy: 5.210 local terms energy: -176.545916 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -482.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440969 (E_RNA) where: Base-Base interactions energy: -339.074 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.627 local terms energy: -142.740181 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -31.388 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -456.419249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.419249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419249 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.262 local terms energy: -151.943177 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -427.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.553012 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.379 local terms energy: -157.805329 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -171.178111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.178111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.178111 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.975 local terms energy: -111.272490 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -708.630189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.630189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.630189 (E_RNA) where: Base-Base interactions energy: -500.062 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.157 local terms energy: -208.410840 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -666.390034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.390034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.390034 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -202.505 Base-Backbone interact. energy: -0.245 local terms energy: -195.458493 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -677.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.862611 (E_RNA) where: Base-Base interactions energy: -488.787 where: short stacking energy: -194.272 Base-Backbone interact. energy: -0.567 local terms energy: -188.508218 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -51.526 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -598.490930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490930 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -172.635 Base-Backbone interact. energy: 0.323 local terms energy: -190.537401 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -46.859 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: 136 Temperature: 1.100000 Total energy: -570.438234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438234 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.153 local terms energy: -181.287645 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -580.873152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873152 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -176.306 Base-Backbone interact. energy: 1.538 local terms energy: -181.119726 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -499.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266277 (E_RNA) where: Base-Base interactions energy: -343.535 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.369 local terms energy: -156.100016 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -479.610546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.610546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610546 (E_RNA) where: Base-Base interactions energy: -318.592 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.102 local terms energy: -160.916538 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -431.340490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.340490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.340490 (E_RNA) where: Base-Base interactions energy: -287.452 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.198 local terms energy: -143.690734 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -32.344 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -173.127344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.127344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.127344 (E_RNA) where: Base-Base interactions energy: -74.604 where: short stacking energy: -72.228 Base-Backbone interact. energy: 0.244 local terms energy: -98.766958 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -22.973 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -712.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.883219 (E_RNA) where: Base-Base interactions energy: -504.768 where: short stacking energy: -206.371 Base-Backbone interact. energy: -0.154 local terms energy: -207.961787 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -57.029 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -670.462807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.462807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.462807 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -199.986 Base-Backbone interact. energy: -1.675 local terms energy: -203.559407 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -666.658652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.658652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.658652 (E_RNA) where: Base-Base interactions energy: -482.928 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.026 local terms energy: -183.704395 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -598.338900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338900 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -164.624 Base-Backbone interact. energy: -3.785 local terms energy: -174.113402 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.664915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664915 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -180.324 Base-Backbone interact. energy: -0.382 local terms energy: -188.869077 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -47.772 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -502.868053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.868053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868053 (E_RNA) where: Base-Base interactions energy: -333.216 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.904 local terms energy: -168.748158 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -554.449922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449922 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -172.273 Base-Backbone interact. energy: 1.147 local terms energy: -180.378650 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -457.941779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.941779 (E_RNA) where: Base-Base interactions energy: -301.677 where: short stacking energy: -135.241 Base-Backbone interact. energy: 0.087 local terms energy: -156.352063 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -435.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455330 (E_RNA) where: Base-Base interactions energy: -276.856 where: short stacking energy: -123.564 Base-Backbone interact. energy: 0.998 local terms energy: -159.597747 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -41.716 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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -168.861574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.861574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.861574 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.550 local terms energy: -120.673185 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -674.072541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.072541 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -200.682 Base-Backbone interact. energy: -1.552 local terms energy: -201.023842 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -698.347116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.347116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.347116 (E_RNA) where: Base-Base interactions energy: -492.994 where: short stacking energy: -205.428 Base-Backbone interact. energy: -1.970 local terms energy: -203.383081 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -686.456957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.456957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.456957 (E_RNA) where: Base-Base interactions energy: -482.671 where: short stacking energy: -206.734 Base-Backbone interact. energy: -0.394 local terms energy: -203.391849 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -57.856 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -610.375066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.375066 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -181.238 Base-Backbone interact. energy: -0.512 local terms energy: -187.637716 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -568.561733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561733 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -164.809 Base-Backbone interact. energy: -1.328 local terms energy: -177.773296 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -504.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860134 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.191 local terms energy: -159.583687 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -528.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886992 (E_RNA) where: Base-Base interactions energy: -357.138 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.550 local terms energy: -171.198609 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -33.543 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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -445.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.132273 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -129.284 Base-Backbone interact. energy: -1.491 local terms energy: -151.012573 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -423.540729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.540729 (E_RNA) where: Base-Base interactions energy: -283.687 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.310 local terms energy: -139.544295 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -174.447716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.447716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.447716 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.323 local terms energy: -113.191826 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -681.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.904073 (E_RNA) where: Base-Base interactions energy: -474.601 where: short stacking energy: -205.959 Base-Backbone interact. energy: -0.113 local terms energy: -207.190819 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.750 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -690.252898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.252898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.252898 (E_RNA) where: Base-Base interactions energy: -491.738 where: short stacking energy: -211.814 Base-Backbone interact. energy: -0.381 local terms energy: -198.133815 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -692.128593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.128593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.128593 (E_RNA) where: Base-Base interactions energy: -493.993 where: short stacking energy: -207.770 Base-Backbone interact. energy: -0.761 local terms energy: -197.374088 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295457 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.290 local terms energy: -178.167821 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -43.409 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -567.732041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732041 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.936 local terms energy: -174.931301 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -529.563667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.563667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563667 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.666 local terms energy: -156.723505 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -493.335109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335109 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.262 local terms energy: -155.130611 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -35.308 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -471.763888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.763888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.763888 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -125.168 Base-Backbone interact. energy: 0.045 local terms energy: -148.063362 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -26.833 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -413.423550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.423550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.423550 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.413 local terms energy: -132.266063 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -191.732165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732165 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.569 local terms energy: -119.117270 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -8.697 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -678.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.241184 (E_RNA) where: Base-Base interactions energy: -468.657 where: short stacking energy: -206.585 Base-Backbone interact. energy: -0.216 local terms energy: -209.367896 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -59.304 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -686.970157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.970157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.970157 (E_RNA) where: Base-Base interactions energy: -498.552 where: short stacking energy: -210.578 Base-Backbone interact. energy: -0.013 local terms energy: -188.405023 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -22.130 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -682.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.757621 (E_RNA) where: Base-Base interactions energy: -478.053 where: short stacking energy: -200.649 Base-Backbone interact. energy: -1.608 local terms energy: -203.095892 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -57.331 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -571.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281669 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -168.458 Base-Backbone interact. energy: -1.636 local terms energy: -169.566890 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -548.517360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517360 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.135 local terms energy: -170.846807 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -530.493012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493012 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.954 local terms energy: -165.613455 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -497.856494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.856494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.856494 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -139.118 Base-Backbone interact. energy: 2.472 local terms energy: -148.480862 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -464.352569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.352569 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.827 local terms energy: -138.056313 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -442.020142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.020142 (E_RNA) where: Base-Base interactions energy: -293.747 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.745 local terms energy: -147.527718 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -231.869955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.869955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.869955 (E_RNA) where: Base-Base interactions energy: -110.322 where: short stacking energy: -62.369 Base-Backbone interact. energy: -2.388 local terms energy: -119.159954 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -675.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.702944 (E_RNA) where: Base-Base interactions energy: -470.374 where: short stacking energy: -204.492 Base-Backbone interact. energy: -0.292 local terms energy: -205.037313 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -696.691389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.691389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.691389 (E_RNA) where: Base-Base interactions energy: -492.961 where: short stacking energy: -205.403 Base-Backbone interact. energy: -0.882 local terms energy: -202.848542 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -679.503357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.503357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.503357 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -210.028 Base-Backbone interact. energy: -0.335 local terms energy: -193.034209 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -581.787243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787243 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -172.730 Base-Backbone interact. energy: 1.014 local terms energy: -165.582581 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -572.758979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758979 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -176.553 Base-Backbone interact. energy: 0.128 local terms energy: -167.890922 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -505.971926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.971926 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.742 local terms energy: -162.371147 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -522.193225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.193225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193225 (E_RNA) where: Base-Base interactions energy: -361.116 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.525 local terms energy: -159.552266 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -432.168608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.168608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.168608 (E_RNA) where: Base-Base interactions energy: -295.060 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.564 local terms energy: -136.545293 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.354 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -441.740222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.740222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740222 (E_RNA) where: Base-Base interactions energy: -284.646 where: short stacking energy: -127.605 Base-Backbone interact. energy: -1.647 local terms energy: -155.447504 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -247.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.460320 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.472 local terms energy: -117.318361 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -702.146308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.146308 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -205.289 Base-Backbone interact. energy: -2.199 local terms energy: -206.811349 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -670.808052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.808052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.808052 (E_RNA) where: Base-Base interactions energy: -472.511 where: short stacking energy: -202.422 Base-Backbone interact. energy: 0.285 local terms energy: -198.581361 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -667.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.685608 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -199.095 Base-Backbone interact. energy: -0.590 local terms energy: -192.826313 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.626820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626820 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -185.142 Base-Backbone interact. energy: -0.254 local terms energy: -178.604845 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -17.553 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -560.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662863 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.172 local terms energy: -161.042339 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -507.997877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.997877 (E_RNA) where: Base-Base interactions energy: -346.292 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.136 local terms energy: -161.569905 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -523.989874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989874 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -157.642 Base-Backbone interact. energy: 0.587 local terms energy: -164.211716 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.019 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -439.352475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.352475 (E_RNA) where: Base-Base interactions energy: -297.579 where: short stacking energy: -133.010 Base-Backbone interact. energy: -1.346 local terms energy: -140.427976 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.245 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: 142 Temperature: 1.300000 Total energy: -439.286357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.286357 (E_RNA) where: Base-Base interactions energy: -294.772 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.874 local terms energy: -143.640434 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -239.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.822428 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.606 local terms energy: -113.666028 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -1.452 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -698.988542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.988542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.988542 (E_RNA) where: Base-Base interactions energy: -494.493 where: short stacking energy: -208.815 Base-Backbone interact. energy: -0.232 local terms energy: -204.263865 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -677.176164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.176164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.176164 (E_RNA) where: Base-Base interactions energy: -487.993 where: short stacking energy: -194.638 Base-Backbone interact. energy: -1.511 local terms energy: -187.671665 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -657.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903289 (E_RNA) where: Base-Base interactions energy: -458.482 where: short stacking energy: -201.891 Base-Backbone interact. energy: -0.120 local terms energy: -199.301633 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -578.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783030 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.689 local terms energy: -163.543119 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774359 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -172.271 Base-Backbone interact. energy: -1.187 local terms energy: -185.938902 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -538.075871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075871 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -152.901 Base-Backbone interact. energy: -2.514 local terms energy: -174.186712 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -495.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252302 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.835 local terms energy: -149.569761 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -475.111101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111101 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -153.189 Base-Backbone interact. energy: 0.164 local terms energy: -151.532942 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.795 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -408.981652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.981652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.981652 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -113.941 Base-Backbone interact. energy: 0.013 local terms energy: -142.111959 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -229.109641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109641 (E_RNA) where: Base-Base interactions energy: -119.451 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.769 local terms energy: -108.890039 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -704.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.733168 (E_RNA) where: Base-Base interactions energy: -501.604 where: short stacking energy: -219.448 Base-Backbone interact. energy: -0.032 local terms energy: -203.097414 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.170 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -675.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.041744 (E_RNA) where: Base-Base interactions energy: -488.103 where: short stacking energy: -198.351 Base-Backbone interact. energy: -1.694 local terms energy: -185.245039 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.978 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -651.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.210939 (E_RNA) where: Base-Base interactions energy: -454.757 where: short stacking energy: -203.489 Base-Backbone interact. energy: -0.277 local terms energy: -196.177203 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.780376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780376 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -180.687 Base-Backbone interact. energy: -0.376 local terms energy: -179.871581 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -584.839953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.839953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839953 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.577 local terms energy: -172.647745 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.705 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -573.608405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608405 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.620 local terms energy: -177.882695 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -480.036231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.036231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.036231 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -146.308 Base-Backbone interact. energy: -1.720 local terms energy: -160.173163 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.141 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -459.015177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.015177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.015177 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -127.511 Base-Backbone interact. energy: 0.312 local terms energy: -143.792628 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -402.278234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.278234 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -119.033 Base-Backbone interact. energy: 0.320 local terms energy: -138.602162 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -28.993 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -234.223644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223644 (E_RNA) where: Base-Base interactions energy: -117.258 where: short stacking energy: -72.179 Base-Backbone interact. energy: 0.706 local terms energy: -117.671134 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -4.457 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -709.350996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.350996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.350996 (E_RNA) where: Base-Base interactions energy: -499.405 where: short stacking energy: -210.546 Base-Backbone interact. energy: -0.896 local terms energy: -209.049333 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -682.998943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.998943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.998943 (E_RNA) where: Base-Base interactions energy: -481.661 where: short stacking energy: -197.352 Base-Backbone interact. energy: -0.020 local terms energy: -201.317815 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -636.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.177314 (E_RNA) where: Base-Base interactions energy: -452.798 where: short stacking energy: -191.409 Base-Backbone interact. energy: -0.142 local terms energy: -183.237362 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -55.381 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -588.480435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480435 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -179.238 Base-Backbone interact. energy: -0.191 local terms energy: -176.935482 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -27.732 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -580.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652968 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -178.668 Base-Backbone interact. energy: -1.513 local terms energy: -177.434932 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -574.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877069 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.163 local terms energy: -163.099442 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -470.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.417410 (E_RNA) where: Base-Base interactions energy: -307.055 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.446 local terms energy: -162.915630 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -450.928481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.928481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.928481 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -148.693 Base-Backbone interact. energy: -1.289 local terms energy: -153.671412 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -355.702686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.702686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702686 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -103.337 Base-Backbone interact. energy: -1.552 local terms energy: -117.434084 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.655 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -274.008565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.008565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.008565 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -79.375 Base-Backbone interact. energy: -1.516 local terms energy: -132.353233 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -703.619790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.619790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619790 (E_RNA) where: Base-Base interactions energy: -504.218 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.433 local terms energy: -198.968510 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -685.100518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100518 (E_RNA) where: Base-Base interactions energy: -492.969 where: short stacking energy: -203.847 Base-Backbone interact. energy: -0.679 local terms energy: -191.453121 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -632.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.358170 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -190.009 Base-Backbone interact. energy: -1.320 local terms energy: -186.804302 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -51.571 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -596.941708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941708 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -183.873 Base-Backbone interact. energy: -1.417 local terms energy: -183.163061 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -40.414 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -612.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156829 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -195.090 Base-Backbone interact. energy: -0.956 local terms energy: -179.324234 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -591.077671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077671 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -177.064 Base-Backbone interact. energy: 0.487 local terms energy: -169.803078 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -456.626235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.626235 (E_RNA) where: Base-Base interactions energy: -294.557 where: short stacking energy: -152.344 Base-Backbone interact. energy: -1.108 local terms energy: -160.961093 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -430.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.232960 (E_RNA) where: Base-Base interactions energy: -281.358 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.442 local terms energy: -149.317014 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -350.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.708131 (E_RNA) where: Base-Base interactions energy: -225.196 where: short stacking energy: -105.198 Base-Backbone interact. energy: -0.546 local terms energy: -124.966751 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -236.847217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.847217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847217 (E_RNA) where: Base-Base interactions energy: -117.619 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.645 local terms energy: -118.583504 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -16.201 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -692.498929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.498929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.498929 (E_RNA) where: Base-Base interactions energy: -480.078 where: short stacking energy: -203.281 Base-Backbone interact. energy: -0.336 local terms energy: -212.085051 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -30.569 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -674.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.401680 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.041 local terms energy: -202.955167 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -58.575 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -644.269072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.269072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.269072 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.343 local terms energy: -199.532383 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -653.540938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.540938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.540938 (E_RNA) where: Base-Base interactions energy: -460.935 where: short stacking energy: -195.615 Base-Backbone interact. energy: -0.579 local terms energy: -192.027434 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -593.884164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884164 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.101 local terms energy: -172.675255 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.572 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -583.205607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205607 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.701 local terms energy: -171.101046 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -43.937 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -477.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.512835 (E_RNA) where: Base-Base interactions energy: -310.380 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.391 local terms energy: -166.741928 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -430.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.471252 (E_RNA) where: Base-Base interactions energy: -291.105 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.983 local terms energy: -138.383116 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -28.587 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -372.785847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.785847 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -102.463 Base-Backbone interact. energy: -0.448 local terms energy: -139.071716 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -18.936 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -250.343113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343113 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.406 local terms energy: -104.845504 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -15.737 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -691.033898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.033898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.033898 (E_RNA) where: Base-Base interactions energy: -489.236 where: short stacking energy: -209.173 Base-Backbone interact. energy: -0.034 local terms energy: -201.764249 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -673.470626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.470626 (E_RNA) where: Base-Base interactions energy: -478.823 where: short stacking energy: -197.675 Base-Backbone interact. energy: -0.514 local terms energy: -194.133427 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -685.177215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.177215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.177215 (E_RNA) where: Base-Base interactions energy: -492.158 where: short stacking energy: -210.429 Base-Backbone interact. energy: -0.347 local terms energy: -192.672706 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -631.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.359286 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -189.624 Base-Backbone interact. energy: -1.757 local terms energy: -195.740767 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -570.475411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.475411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475411 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -165.360 Base-Backbone interact. energy: 0.304 local terms energy: -153.446495 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -573.335930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335930 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -162.297 Base-Backbone interact. energy: -1.306 local terms energy: -171.120389 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -497.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.630617 (E_RNA) where: Base-Base interactions energy: -315.549 where: short stacking energy: -153.761 Base-Backbone interact. energy: -1.078 local terms energy: -181.003851 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -454.152325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.152325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.152325 (E_RNA) where: Base-Base interactions energy: -302.463 where: short stacking energy: -137.733 Base-Backbone interact. energy: 0.553 local terms energy: -152.242715 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -344.775826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775826 (E_RNA) where: Base-Base interactions energy: -227.779 where: short stacking energy: -92.898 Base-Backbone interact. energy: 1.727 local terms energy: -118.723545 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -260.721755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721755 (E_RNA) where: Base-Base interactions energy: -136.100 where: short stacking energy: -77.999 Base-Backbone interact. energy: 0.366 local terms energy: -124.988170 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -701.812024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.812024 (E_RNA) where: Base-Base interactions energy: -488.696 where: short stacking energy: -202.831 Base-Backbone interact. energy: -0.644 local terms energy: -212.472114 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -57.767 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -687.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.156775 (E_RNA) where: Base-Base interactions energy: -485.169 where: short stacking energy: -206.800 Base-Backbone interact. energy: -1.420 local terms energy: -200.567389 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -673.079888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.079888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.079888 (E_RNA) where: Base-Base interactions energy: -485.971 where: short stacking energy: -211.353 Base-Backbone interact. energy: -0.740 local terms energy: -186.368979 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -624.163821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.163821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.163821 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -190.867 Base-Backbone interact. energy: -1.107 local terms energy: -195.504603 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -32.107 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -573.909649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909649 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -175.118 Base-Backbone interact. energy: 0.369 local terms energy: -173.360938 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -515.074437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074437 (E_RNA) where: Base-Base interactions energy: -333.606 where: short stacking energy: -148.840 Base-Backbone interact. energy: 0.080 local terms energy: -181.548115 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -47.198 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -524.280070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280070 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -141.435 Base-Backbone interact. energy: -1.148 local terms energy: -174.841709 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -470.637731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.637731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637731 (E_RNA) where: Base-Base interactions energy: -313.825 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.841 local terms energy: -155.971557 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -301.653663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.653663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.653663 (E_RNA) where: Base-Base interactions energy: -164.657 where: short stacking energy: -82.248 Base-Backbone interact. energy: -2.418 local terms energy: -134.578892 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -11.747 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -222.549174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.549174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.549174 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -57.547 Base-Backbone interact. energy: 2.151 local terms energy: -93.956441 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -709.154720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.154720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.154720 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -219.862 Base-Backbone interact. energy: -0.027 local terms energy: -203.004133 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -683.173245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.173245 (E_RNA) where: Base-Base interactions energy: -485.901 where: short stacking energy: -196.430 Base-Backbone interact. energy: -1.761 local terms energy: -195.511282 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -689.264242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.264242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.264242 (E_RNA) where: Base-Base interactions energy: -491.885 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.695 local terms energy: -196.684840 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -602.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031984 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -181.602 Base-Backbone interact. energy: -0.995 local terms energy: -196.764691 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -51.287 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: 150 Temperature: 1.100000 Total energy: -590.180016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180016 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.099 local terms energy: -175.407868 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -500.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.558758 (E_RNA) where: Base-Base interactions energy: -319.799 where: short stacking energy: -155.385 Base-Backbone interact. energy: -1.594 local terms energy: -179.165970 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -530.490501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490501 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -154.086 Base-Backbone interact. energy: -1.406 local terms energy: -161.633614 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -441.665551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.665551 (E_RNA) where: Base-Base interactions energy: -293.974 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.359 local terms energy: -147.332981 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -255.297546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.297546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.297546 (E_RNA) where: Base-Base interactions energy: -142.746 where: short stacking energy: -69.553 Base-Backbone interact. energy: -0.723 local terms energy: -111.828551 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: 5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -323.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266060 (E_RNA) where: Base-Base interactions energy: -198.486 where: short stacking energy: -104.161 Base-Backbone interact. energy: -0.839 local terms energy: -123.940847 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -702.072659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.072659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072659 (E_RNA) where: Base-Base interactions energy: -503.709 where: short stacking energy: -212.438 Base-Backbone interact. energy: -0.710 local terms energy: -197.653923 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -687.255761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.255761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.255761 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -200.767 Base-Backbone interact. energy: -0.704 local terms energy: -200.238292 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -677.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.141163 (E_RNA) where: Base-Base interactions energy: -472.076 where: short stacking energy: -198.734 Base-Backbone interact. energy: -0.582 local terms energy: -204.482652 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -611.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133486 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -185.349 Base-Backbone interact. energy: 1.068 local terms energy: -173.720055 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.832 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -589.000082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000082 (E_RNA) where: Base-Base interactions energy: -406.288 where: short stacking energy: -176.946 Base-Backbone interact. energy: 0.083 local terms energy: -182.795414 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -29.041 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -583.814783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814783 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.940 local terms energy: -180.060292 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -465.965295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.965295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.965295 (E_RNA) where: Base-Base interactions energy: -310.945 where: short stacking energy: -136.488 Base-Backbone interact. energy: -1.313 local terms energy: -153.707397 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -497.268377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.268377 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.539 local terms energy: -161.591235 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -46.657 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -266.337718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.337718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.337718 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.997 local terms energy: -138.838166 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -286.057173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.057173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.057173 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -80.942 Base-Backbone interact. energy: -2.372 local terms energy: -119.486892 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -15.739 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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -706.364898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.364898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.364898 (E_RNA) where: Base-Base interactions energy: -495.072 where: short stacking energy: -212.221 Base-Backbone interact. energy: -0.317 local terms energy: -210.976096 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -680.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.960861 (E_RNA) where: Base-Base interactions energy: -474.986 where: short stacking energy: -201.604 Base-Backbone interact. energy: -0.765 local terms energy: -205.209820 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -667.123550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.123550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.123550 (E_RNA) where: Base-Base interactions energy: -474.000 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.085 local terms energy: -192.038947 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -54.264 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -605.405249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405249 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -172.941 Base-Backbone interact. energy: -1.680 local terms energy: -171.811746 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -600.408051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408051 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -171.384 Base-Backbone interact. energy: -1.154 local terms energy: -190.960007 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -574.340567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340567 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.939 local terms energy: -175.223544 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -493.398446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398446 (E_RNA) where: Base-Base interactions energy: -334.758 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.780 local terms energy: -157.860955 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -450.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247805 (E_RNA) where: Base-Base interactions energy: -296.096 where: short stacking energy: -139.129 Base-Backbone interact. energy: 2.164 local terms energy: -156.315340 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -32.745 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -247.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.951827 (E_RNA) where: Base-Base interactions energy: -131.736 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.338 local terms energy: -115.877997 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -233.422517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.422517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.422517 (E_RNA) where: Base-Base interactions energy: -131.861 where: short stacking energy: -64.673 Base-Backbone interact. energy: 0.723 local terms energy: -102.284496 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: 2.610 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -701.402753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.402753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.402753 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -206.976 Base-Backbone interact. energy: -0.795 local terms energy: -203.380839 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -688.522935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.522935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.522935 (E_RNA) where: Base-Base interactions energy: -492.316 where: short stacking energy: -206.420 Base-Backbone interact. energy: -0.578 local terms energy: -195.629541 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -685.787067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.787067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.787067 (E_RNA) where: Base-Base interactions energy: -484.089 where: short stacking energy: -208.282 Base-Backbone interact. energy: -0.106 local terms energy: -201.591974 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -613.219013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219013 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -196.674 Base-Backbone interact. energy: -0.063 local terms energy: -189.210743 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -594.016866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016866 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.864 local terms energy: -187.730947 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -596.536885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536885 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.099 local terms energy: -183.836374 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -485.968173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.968173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968173 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.137 local terms energy: -169.650345 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -41.080 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -446.847878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.847878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.847878 (E_RNA) where: Base-Base interactions energy: -288.311 where: short stacking energy: -132.569 Base-Backbone interact. energy: -1.286 local terms energy: -157.250660 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -272.148490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.148490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.148490 (E_RNA) where: Base-Base interactions energy: -135.781 where: short stacking energy: -94.117 Base-Backbone interact. energy: 3.805 local terms energy: -140.173180 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -275.025163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.025163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.025163 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -84.215 Base-Backbone interact. energy: 0.940 local terms energy: -118.995810 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -714.486547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.486547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.486547 (E_RNA) where: Base-Base interactions energy: -506.893 where: short stacking energy: -206.389 Base-Backbone interact. energy: -0.013 local terms energy: -207.580616 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -686.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.690501 (E_RNA) where: Base-Base interactions energy: -490.675 where: short stacking energy: -199.354 Base-Backbone interact. energy: -0.141 local terms energy: -195.875342 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -683.833158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.833158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.833158 (E_RNA) where: Base-Base interactions energy: -487.567 where: short stacking energy: -214.881 Base-Backbone interact. energy: -0.829 local terms energy: -195.436689 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -623.091253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.091253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.091253 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -192.544 Base-Backbone interact. energy: 0.803 local terms energy: -184.303549 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.190 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -623.347707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.347707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347707 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -192.615 Base-Backbone interact. energy: -2.109 local terms energy: -178.526666 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -582.770844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.770844 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.754 local terms energy: -180.311071 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -482.898113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898113 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.509 local terms energy: -151.625756 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -435.267758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267758 (E_RNA) where: Base-Base interactions energy: -288.389 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.914 local terms energy: -145.964992 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -258.616584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.616584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.616584 (E_RNA) where: Base-Base interactions energy: -137.955 where: short stacking energy: -94.035 Base-Backbone interact. energy: 1.103 local terms energy: -121.765076 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -20.330 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: 154 Temperature: 1.350000 Total energy: -249.850682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.850682 (E_RNA) where: Base-Base interactions energy: -119.613 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.363 local terms energy: -129.874494 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.463 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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -726.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.471465 (E_RNA) where: Base-Base interactions energy: -515.131 where: short stacking energy: -223.071 Base-Backbone interact. energy: -1.471 local terms energy: -209.869440 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -692.099564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.099564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.099564 (E_RNA) where: Base-Base interactions energy: -492.059 where: short stacking energy: -210.381 Base-Backbone interact. energy: -0.464 local terms energy: -199.576351 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -56.442 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -671.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.106265 (E_RNA) where: Base-Base interactions energy: -473.030 where: short stacking energy: -200.870 Base-Backbone interact. energy: -0.660 local terms energy: -197.416028 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -623.715873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.715873 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.239 local terms energy: -194.305556 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -598.971675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971675 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -191.218 Base-Backbone interact. energy: -0.079 local terms energy: -175.952089 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -581.953505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953505 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -184.307 Base-Backbone interact. energy: -0.286 local terms energy: -175.050064 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -472.768699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.768699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768699 (E_RNA) where: Base-Base interactions energy: -309.908 where: short stacking energy: -136.201 Base-Backbone interact. energy: 2.006 local terms energy: -164.866756 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -447.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.452968 (E_RNA) where: Base-Base interactions energy: -299.208 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.178 local terms energy: -148.067295 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -294.261506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.261506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.261506 (E_RNA) where: Base-Base interactions energy: -170.024 where: short stacking energy: -75.290 Base-Backbone interact. energy: 0.758 local terms energy: -124.994724 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -231.728376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.728376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.728376 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.266 local terms energy: -105.793807 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: 5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -734.195265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.195265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.195265 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -223.866 Base-Backbone interact. energy: -0.020 local terms energy: -215.975072 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -63.323 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -685.747749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.747749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.747749 (E_RNA) where: Base-Base interactions energy: -476.583 where: short stacking energy: -204.548 Base-Backbone interact. energy: -0.262 local terms energy: -208.901982 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -672.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.006386 (E_RNA) where: Base-Base interactions energy: -480.331 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.396 local terms energy: -191.279703 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -53.103 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: 156 Temperature: 1.050000 Total energy: -604.704681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704681 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -179.838 Base-Backbone interact. energy: -0.824 local terms energy: -192.046941 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.855500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855500 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -177.035 Base-Backbone interact. energy: -1.000 local terms energy: -180.196485 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218958 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.779 local terms energy: -181.535196 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.689 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -477.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.779023 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -164.909 Base-Backbone interact. energy: -1.004 local terms energy: -148.902826 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -477.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.880823 (E_RNA) where: Base-Base interactions energy: -331.738 where: short stacking energy: -151.880 Base-Backbone interact. energy: 0.145 local terms energy: -146.287949 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -240.561414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.561414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.561414 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.694 local terms energy: -101.719914 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: 4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -222.231948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231948 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.776 local terms energy: -101.027348 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.766 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: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -732.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.632485 (E_RNA) where: Base-Base interactions energy: -511.483 where: short stacking energy: -223.342 Base-Backbone interact. energy: -0.868 local terms energy: -220.282366 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -68.225 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -690.875832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.875832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.875832 (E_RNA) where: Base-Base interactions energy: -496.143 where: short stacking energy: -202.192 Base-Backbone interact. energy: -0.859 local terms energy: -193.873580 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -666.459903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.459903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.459903 (E_RNA) where: Base-Base interactions energy: -480.886 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.324 local terms energy: -185.249799 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -612.298269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.298269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298269 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -177.419 Base-Backbone interact. energy: -1.852 local terms energy: -194.158272 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -52.183 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -569.705115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705115 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.541 local terms energy: -186.943266 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -577.117703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117703 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.328 local terms energy: -161.332527 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -431.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.041491 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.864 local terms energy: -148.799612 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -480.201358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201358 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.100 local terms energy: -151.322926 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -14.884 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -259.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320752 (E_RNA) where: Base-Base interactions energy: -144.153 where: short stacking energy: -73.994 Base-Backbone interact. energy: -1.128 local terms energy: -114.039528 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -200.049528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.049528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.049528 (E_RNA) where: Base-Base interactions energy: -75.965 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.844 local terms energy: -123.240792 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -733.277723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.277723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.277723 (E_RNA) where: Base-Base interactions energy: -512.279 where: short stacking energy: -213.200 Base-Backbone interact. energy: -0.003 local terms energy: -220.995730 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -681.108904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.108904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.108904 (E_RNA) where: Base-Base interactions energy: -481.105 where: short stacking energy: -202.634 Base-Backbone interact. energy: 0.630 local terms energy: -200.633665 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -59.094 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -678.253168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.253168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.253168 (E_RNA) where: Base-Base interactions energy: -494.270 where: short stacking energy: -195.972 Base-Backbone interact. energy: -0.344 local terms energy: -183.639795 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -53.082 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.092613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092613 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -185.700 Base-Backbone interact. energy: -1.124 local terms energy: -167.883365 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -595.579594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.579594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579594 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -183.122 Base-Backbone interact. energy: -1.158 local terms energy: -175.281310 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -25.514 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -542.960165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.960165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.960165 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -165.777 Base-Backbone interact. energy: -1.094 local terms energy: -175.240883 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -46.053 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -480.431830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.431830 (E_RNA) where: Base-Base interactions energy: -330.239 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.570 local terms energy: -149.622479 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -37.326 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -382.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944797 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -105.510 Base-Backbone interact. energy: 0.668 local terms energy: -150.400866 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -262.394310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.394310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.394310 (E_RNA) where: Base-Base interactions energy: -146.962 where: short stacking energy: -82.961 Base-Backbone interact. energy: 0.467 local terms energy: -115.898839 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -217.357689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.357689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.357689 (E_RNA) where: Base-Base interactions energy: -100.235 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.199 local terms energy: -116.923834 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -4.683 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: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -729.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.068869 (E_RNA) where: Base-Base interactions energy: -512.238 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.615 local terms energy: -216.216276 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -684.722023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.722023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.722023 (E_RNA) where: Base-Base interactions energy: -481.233 where: short stacking energy: -200.850 Base-Backbone interact. energy: -0.082 local terms energy: -203.406217 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -682.364173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.364173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.364173 (E_RNA) where: Base-Base interactions energy: -493.445 where: short stacking energy: -206.677 Base-Backbone interact. energy: -0.235 local terms energy: -188.683912 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -598.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568690 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.344 local terms energy: -181.012416 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -599.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895652 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.236 local terms energy: -191.755563 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -496.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.366273 (E_RNA) where: Base-Base interactions energy: -331.741 where: short stacking energy: -144.739 Base-Backbone interact. energy: 0.115 local terms energy: -164.741022 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -38.617 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -511.075148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075148 (E_RNA) where: Base-Base interactions energy: -344.891 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.499 local terms energy: -165.685235 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -440.155849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.155849 (E_RNA) where: Base-Base interactions energy: -284.280 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.398 local terms energy: -155.477678 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -35.532 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -335.895946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.895946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.895946 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -104.330 Base-Backbone interact. energy: -1.374 local terms energy: -121.361230 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -232.249244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.249244 (E_RNA) where: Base-Base interactions energy: -111.098 where: short stacking energy: -75.203 Base-Backbone interact. energy: 0.778 local terms energy: -121.928951 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -8.153 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: 160 Temperature: 0.900000 Total energy: -742.471337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.471337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.471337 (E_RNA) where: Base-Base interactions energy: -536.602 where: short stacking energy: -229.287 Base-Backbone interact. energy: -0.313 local terms energy: -205.555801 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -688.315404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.315404 (E_RNA) where: Base-Base interactions energy: -479.946 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.631 local terms energy: -207.739144 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -676.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.699293 (E_RNA) where: Base-Base interactions energy: -488.111 where: short stacking energy: -207.328 Base-Backbone interact. energy: -0.171 local terms energy: -188.418094 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -595.560783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560783 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -175.890 Base-Backbone interact. energy: 0.504 local terms energy: -170.558353 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -593.487238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487238 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -183.639 Base-Backbone interact. energy: -0.211 local terms energy: -185.142183 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -51.613 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -502.932310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.932310 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.355 local terms energy: -166.328320 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -38.230 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -563.788837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788837 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -158.803 Base-Backbone interact. energy: -1.118 local terms energy: -171.203001 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -459.742439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742439 (E_RNA) where: Base-Base interactions energy: -287.631 where: short stacking energy: -144.612 Base-Backbone interact. energy: -1.821 local terms energy: -170.290287 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -42.229 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -352.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.043545 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -104.652 Base-Backbone interact. energy: -1.135 local terms energy: -114.508799 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -170.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029868 (E_RNA) where: Base-Base interactions energy: -65.059 where: short stacking energy: -61.689 Base-Backbone interact. energy: 1.114 local terms energy: -106.085277 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -729.418847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.418847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.418847 (E_RNA) where: Base-Base interactions energy: -522.393 where: short stacking energy: -224.531 Base-Backbone interact. energy: -0.051 local terms energy: -206.973914 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -688.981866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.981866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.981866 (E_RNA) where: Base-Base interactions energy: -498.374 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.034 local terms energy: -190.573007 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -676.511771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.511771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.511771 (E_RNA) where: Base-Base interactions energy: -489.531 where: short stacking energy: -209.170 Base-Backbone interact. energy: -0.198 local terms energy: -186.782904 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -597.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482270 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -172.968 Base-Backbone interact. energy: 0.031 local terms energy: -180.192991 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -592.373128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373128 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.414 local terms energy: -180.676193 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -28.991 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -491.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418113 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.443 local terms energy: -154.046689 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -531.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393805 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.728 local terms energy: -168.662930 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -460.800011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.800011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.800011 (E_RNA) where: Base-Base interactions energy: -307.056 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.773 local terms energy: -152.971713 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -325.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.895905 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -85.953 Base-Backbone interact. energy: -1.199 local terms energy: -137.438313 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -203.890724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.890724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.890724 (E_RNA) where: Base-Base interactions energy: -82.042 where: short stacking energy: -54.264 Base-Backbone interact. energy: -1.155 local terms energy: -120.693057 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -735.575295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.575295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.575295 (E_RNA) where: Base-Base interactions energy: -522.131 where: short stacking energy: -219.373 Base-Backbone interact. energy: -0.111 local terms energy: -213.333846 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -689.892297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.892297 (E_RNA) where: Base-Base interactions energy: -477.832 where: short stacking energy: -196.247 Base-Backbone interact. energy: -1.114 local terms energy: -210.946057 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -679.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.623998 (E_RNA) where: Base-Base interactions energy: -493.291 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.360 local terms energy: -185.973673 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -600.123554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123554 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.685 local terms energy: -188.218868 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.294470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294470 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -177.826 Base-Backbone interact. energy: -1.290 local terms energy: -181.483646 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -507.619572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619572 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -167.496 Base-Backbone interact. energy: 0.117 local terms energy: -162.203385 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -528.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506696 (E_RNA) where: Base-Base interactions energy: -354.077 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.674 local terms energy: -173.755746 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -465.198262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198262 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -148.805 Base-Backbone interact. energy: 1.249 local terms energy: -156.853235 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -350.434716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434716 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.153 local terms energy: -126.249942 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -174.199110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.199110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.199110 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -62.817 Base-Backbone interact. energy: 2.001 local terms energy: -111.783839 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -730.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292067 (E_RNA) where: Base-Base interactions energy: -514.680 where: short stacking energy: -221.572 Base-Backbone interact. energy: -0.921 local terms energy: -214.691107 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -677.601285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.601285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.601285 (E_RNA) where: Base-Base interactions energy: -482.096 where: short stacking energy: -197.613 Base-Backbone interact. energy: -0.309 local terms energy: -195.195874 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -675.827863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.827863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.827863 (E_RNA) where: Base-Base interactions energy: -480.418 where: short stacking energy: -210.059 Base-Backbone interact. energy: -0.182 local terms energy: -195.227731 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -54.887 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123430 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -176.253 Base-Backbone interact. energy: 0.008 local terms energy: -181.818480 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.917394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917394 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -172.028 Base-Backbone interact. energy: -1.063 local terms energy: -170.381804 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.061 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -517.152436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152436 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.153 local terms energy: -167.940879 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -485.748205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.748205 (E_RNA) where: Base-Base interactions energy: -330.395 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.498 local terms energy: -154.855503 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -27.180 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -483.840536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.840536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.840536 (E_RNA) where: Base-Base interactions energy: -317.798 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.414 local terms energy: -165.629258 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -356.595248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.595248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.595248 (E_RNA) where: Base-Base interactions energy: -213.550 where: short stacking energy: -94.608 Base-Backbone interact. energy: 0.155 local terms energy: -143.199983 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -178.104729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.104729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.104729 (E_RNA) where: Base-Base interactions energy: -74.261 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.331 local terms energy: -103.512103 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -724.108294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.108294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.108294 (E_RNA) where: Base-Base interactions energy: -510.650 where: short stacking energy: -217.769 Base-Backbone interact. energy: -0.007 local terms energy: -213.451776 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -682.901282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.901282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.901282 (E_RNA) where: Base-Base interactions energy: -491.308 where: short stacking energy: -205.130 Base-Backbone interact. energy: -0.556 local terms energy: -191.036623 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -27.932 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -682.005310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.005310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005310 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.607 local terms energy: -202.454141 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -580.805478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805478 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.634 local terms energy: -171.192867 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -45.945 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: 164 Temperature: 1.100000 Total energy: -613.483988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.483988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483988 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.377 local terms energy: -196.599382 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -507.146990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146990 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.503 local terms energy: -168.966452 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -516.145555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145555 (E_RNA) where: Base-Base interactions energy: -353.110 where: short stacking energy: -160.939 Base-Backbone interact. energy: 1.120 local terms energy: -164.155096 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -437.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644983 (E_RNA) where: Base-Base interactions energy: -271.261 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.270 local terms energy: -166.113129 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -345.349062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.349062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.349062 (E_RNA) where: Base-Base interactions energy: -204.689 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.035 local terms energy: -140.624652 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -160.728044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.728044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.728044 (E_RNA) where: Base-Base interactions energy: -57.900 where: short stacking energy: -50.010 Base-Backbone interact. energy: 5.494 local terms energy: -108.322100 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: 3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -731.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.402793 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -208.001 Base-Backbone interact. energy: -0.351 local terms energy: -213.978884 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -679.546523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.546523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.546523 (E_RNA) where: Base-Base interactions energy: -489.605 where: short stacking energy: -203.520 Base-Backbone interact. energy: -0.154 local terms energy: -189.787685 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -675.899866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.899866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.899866 (E_RNA) where: Base-Base interactions energy: -484.942 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.006 local terms energy: -190.951980 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -627.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.856984 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -198.013 Base-Backbone interact. energy: -0.439 local terms energy: -189.827606 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -592.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272189 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -181.272 Base-Backbone interact. energy: 0.479 local terms energy: -175.076413 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -529.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.414527 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -147.361 Base-Backbone interact. energy: -2.132 local terms energy: -163.267081 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.708893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708893 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -154.216 Base-Backbone interact. energy: 0.326 local terms energy: -152.636908 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -38.767 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -442.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.158041 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.804 local terms energy: -170.076563 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -364.256789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.256789 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -104.033 Base-Backbone interact. energy: -1.144 local terms energy: -145.745448 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -177.329474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329474 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -62.053 Base-Backbone interact. energy: 0.609 local terms energy: -96.648889 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: 2.836 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: 166 Temperature: 0.900000 Total energy: -732.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.031310 (E_RNA) where: Base-Base interactions energy: -521.858 where: short stacking energy: -227.477 Base-Backbone interact. energy: -0.541 local terms energy: -209.632737 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -64.539 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -677.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.615922 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -197.356 Base-Backbone interact. energy: 0.214 local terms energy: -206.524673 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -25.665 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -676.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.193439 (E_RNA) where: Base-Base interactions energy: -496.364 where: short stacking energy: -202.496 Base-Backbone interact. energy: 0.309 local terms energy: -180.138253 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -608.243549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243549 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.742 local terms energy: -182.910295 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -578.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.463946 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -186.902 Base-Backbone interact. energy: -0.947 local terms energy: -169.847399 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.051 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -558.194364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.194364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194364 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -182.184 Base-Backbone interact. energy: -0.115 local terms energy: -170.200419 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -485.951207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.951207 (E_RNA) where: Base-Base interactions energy: -319.929 where: short stacking energy: -142.358 Base-Backbone interact. energy: -1.749 local terms energy: -164.273185 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -436.367922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.367922 (E_RNA) where: Base-Base interactions energy: -289.780 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.843 local terms energy: -145.745241 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -36.773 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -343.088567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.088567 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -96.064 Base-Backbone interact. energy: 0.986 local terms energy: -135.713428 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -19.328 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -208.850621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.850621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850621 (E_RNA) where: Base-Base interactions energy: -114.123 where: short stacking energy: -59.101 Base-Backbone interact. energy: -1.503 local terms energy: -93.225429 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: 6.051 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: 167 Temperature: 0.900000 Total energy: -740.182067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.182067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.182067 (E_RNA) where: Base-Base interactions energy: -517.324 where: short stacking energy: -226.455 Base-Backbone interact. energy: -1.388 local terms energy: -221.469870 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -677.512971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.512971 (E_RNA) where: Base-Base interactions energy: -469.956 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.115 local terms energy: -207.441581 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -663.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.447957 (E_RNA) where: Base-Base interactions energy: -475.892 where: short stacking energy: -193.780 Base-Backbone interact. energy: -0.847 local terms energy: -186.708258 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -579.383442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383442 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -165.450 Base-Backbone interact. energy: 0.490 local terms energy: -182.148762 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -43.966 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -592.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687843 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.318 local terms energy: -171.393360 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -554.861024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861024 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.581 local terms energy: -172.874111 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -471.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.802215 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -136.411 Base-Backbone interact. energy: -1.225 local terms energy: -142.324511 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -424.472235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.472235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.472235 (E_RNA) where: Base-Base interactions energy: -270.631 where: short stacking energy: -130.968 Base-Backbone interact. energy: 0.726 local terms energy: -154.566784 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.686 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -326.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.455980 (E_RNA) where: Base-Base interactions energy: -194.107 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.632 local terms energy: -131.717040 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -175.004927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.004927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.004927 (E_RNA) where: Base-Base interactions energy: -57.708 where: short stacking energy: -55.209 Base-Backbone interact. energy: -0.834 local terms energy: -116.462525 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -6.729 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -742.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.405783 (E_RNA) where: Base-Base interactions energy: -516.745 where: short stacking energy: -222.582 Base-Backbone interact. energy: -0.008 local terms energy: -225.652803 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -683.281900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.281900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.281900 (E_RNA) where: Base-Base interactions energy: -480.569 where: short stacking energy: -202.459 Base-Backbone interact. energy: -1.320 local terms energy: -201.393395 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -663.441314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.441314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.441314 (E_RNA) where: Base-Base interactions energy: -456.622 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.300 local terms energy: -206.518828 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -601.352835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352835 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.883 local terms energy: -186.281118 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.243 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -615.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.390543 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.181 local terms energy: -190.136414 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -561.408698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408698 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -164.264 Base-Backbone interact. energy: -1.694 local terms energy: -183.163071 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -471.071544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071544 (E_RNA) where: Base-Base interactions energy: -320.489 where: short stacking energy: -135.751 Base-Backbone interact. energy: 2.924 local terms energy: -153.507260 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -31.364 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -462.436442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436442 (E_RNA) where: Base-Base interactions energy: -306.973 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.154 local terms energy: -155.309123 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -332.191159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191159 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -103.544 Base-Backbone interact. energy: 1.179 local terms energy: -125.595506 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -15.666 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -179.276482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.276482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.276482 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -63.089 Base-Backbone interact. energy: 0.427 local terms energy: -105.326921 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -728.256615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.256615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.256615 (E_RNA) where: Base-Base interactions energy: -509.930 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.175 local terms energy: -218.151622 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -685.826580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.826580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.826580 (E_RNA) where: Base-Base interactions energy: -491.209 where: short stacking energy: -206.324 Base-Backbone interact. energy: -0.140 local terms energy: -194.478324 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -664.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.153961 (E_RNA) where: Base-Base interactions energy: -470.650 where: short stacking energy: -200.364 Base-Backbone interact. energy: -0.326 local terms energy: -193.177717 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -58.074 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -606.654614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654614 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -178.146 Base-Backbone interact. energy: -1.261 local terms energy: -172.998846 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -41.791 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.769659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769659 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -174.660 Base-Backbone interact. energy: -1.360 local terms energy: -177.982311 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -540.986075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986075 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.648 local terms energy: -164.232087 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -489.734761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734761 (E_RNA) where: Base-Base interactions energy: -329.327 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.295 local terms energy: -160.113110 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -454.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.623418 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.806 local terms energy: -167.347803 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -315.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661160 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.305 local terms energy: -121.142286 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -181.773077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.773077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.773077 (E_RNA) where: Base-Base interactions energy: -73.095 where: short stacking energy: -61.236 Base-Backbone interact. energy: 1.390 local terms energy: -110.067524 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -737.837358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.837358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.837358 (E_RNA) where: Base-Base interactions energy: -523.810 where: short stacking energy: -217.520 Base-Backbone interact. energy: -2.195 local terms energy: -211.833141 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -708.463300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.463300 (E_RNA) where: Base-Base interactions energy: -491.616 where: short stacking energy: -209.069 Base-Backbone interact. energy: -0.065 local terms energy: -216.781777 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -660.973060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.973060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.973060 (E_RNA) where: Base-Base interactions energy: -459.808 where: short stacking energy: -195.784 Base-Backbone interact. energy: -0.252 local terms energy: -200.912550 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -623.845482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.845482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.845482 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -189.204 Base-Backbone interact. energy: -0.834 local terms energy: -188.560250 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -574.214492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.214492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214492 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.058 local terms energy: -179.351745 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -45.513 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -541.046744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046744 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -156.423 Base-Backbone interact. energy: 1.713 local terms energy: -164.978300 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -38.141 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -467.108823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108823 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.869 local terms energy: -165.362094 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -473.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001211 (E_RNA) where: Base-Base interactions energy: -315.305 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.286 local terms energy: -157.410412 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -338.556346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.556346 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.623 local terms energy: -132.854116 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -20.628 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -208.588938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588938 (E_RNA) where: Base-Base interactions energy: -87.230 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.283 local terms energy: -121.075330 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -14.374 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -738.771847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.771847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.771847 (E_RNA) where: Base-Base interactions energy: -516.410 where: short stacking energy: -221.455 Base-Backbone interact. energy: -0.014 local terms energy: -222.348226 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -681.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.163749 (E_RNA) where: Base-Base interactions energy: -489.639 where: short stacking energy: -193.213 Base-Backbone interact. energy: -0.103 local terms energy: -191.421804 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -650.804607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.804607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.804607 (E_RNA) where: Base-Base interactions energy: -469.852 where: short stacking energy: -190.808 Base-Backbone interact. energy: 1.711 local terms energy: -182.663465 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -52.158 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -617.290039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.290039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290039 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.717 local terms energy: -178.662745 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -567.234508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234508 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -171.384 Base-Backbone interact. energy: 0.083 local terms energy: -173.209294 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -541.879252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879252 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -156.984 Base-Backbone interact. energy: -1.350 local terms energy: -163.509190 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -33.911 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: 171 Temperature: 1.200000 Total energy: -491.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499114 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.329 local terms energy: -162.785667 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -464.193543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.193543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.193543 (E_RNA) where: Base-Base interactions energy: -315.232 where: short stacking energy: -138.940 Base-Backbone interact. energy: 1.335 local terms energy: -150.296163 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -348.609887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.609887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.609887 (E_RNA) where: Base-Base interactions energy: -220.237 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.544 local terms energy: -127.828449 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -177.823588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823588 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.825 local terms energy: -109.403499 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -1.371 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -737.225446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.225446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.225446 (E_RNA) where: Base-Base interactions energy: -516.626 where: short stacking energy: -227.321 Base-Backbone interact. energy: -1.013 local terms energy: -219.586512 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -680.779336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.779336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.779336 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -194.580 Base-Backbone interact. energy: -0.472 local terms energy: -207.891106 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -664.584141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.584141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584141 (E_RNA) where: Base-Base interactions energy: -474.914 where: short stacking energy: -200.440 Base-Backbone interact. energy: -3.706 local terms energy: -185.963962 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -614.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788913 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.747 local terms energy: -185.930022 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -562.765722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765722 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.320 local terms energy: -166.751250 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -522.806404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.806404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806404 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -155.511 Base-Backbone interact. energy: 1.189 local terms energy: -161.863622 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -486.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404414 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.161 local terms energy: -152.618471 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -448.955218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.955218 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.661 local terms energy: -126.516049 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -17.452 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -319.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264273 (E_RNA) where: Base-Base interactions energy: -177.586 where: short stacking energy: -94.631 Base-Backbone interact. energy: 1.106 local terms energy: -142.783959 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -178.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.112207 (E_RNA) where: Base-Base interactions energy: -53.599 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.712 local terms energy: -123.801304 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -732.474539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.474539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.474539 (E_RNA) where: Base-Base interactions energy: -529.853 where: short stacking energy: -232.649 Base-Backbone interact. energy: -0.967 local terms energy: -201.654341 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -680.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365835 (E_RNA) where: Base-Base interactions energy: -481.708 where: short stacking energy: -204.512 Base-Backbone interact. energy: -0.227 local terms energy: -198.431248 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -671.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.959148 (E_RNA) where: Base-Base interactions energy: -488.092 where: short stacking energy: -198.817 Base-Backbone interact. energy: -0.955 local terms energy: -182.912290 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -624.351379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.351379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.351379 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -188.534 Base-Backbone interact. energy: -0.795 local terms energy: -184.748707 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080584 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.868 local terms energy: -161.374063 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -40.705 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -495.401364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.401364 (E_RNA) where: Base-Base interactions energy: -344.438 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.194 local terms energy: -150.769952 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -549.464679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464679 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -170.083 Base-Backbone interact. energy: 0.918 local terms energy: -160.892589 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -42.200 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -467.121702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121702 (E_RNA) where: Base-Base interactions energy: -314.599 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.339 local terms energy: -152.861867 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -347.083747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.083747 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.727 local terms energy: -130.401923 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -259.216599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.216599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.216599 (E_RNA) where: Base-Base interactions energy: -142.114 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.580 local terms energy: -116.522777 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -729.255317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.255317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.255317 (E_RNA) where: Base-Base interactions energy: -515.775 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.666 local terms energy: -212.814581 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -677.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.228058 (E_RNA) where: Base-Base interactions energy: -479.162 where: short stacking energy: -188.631 Base-Backbone interact. energy: -0.371 local terms energy: -197.695908 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -53.438 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -673.701490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.701490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.701490 (E_RNA) where: Base-Base interactions energy: -476.890 where: short stacking energy: -188.650 Base-Backbone interact. energy: -0.452 local terms energy: -196.359260 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -611.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669063 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.538 local terms energy: -188.085239 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -595.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658155 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -187.369 Base-Backbone interact. energy: -0.335 local terms energy: -189.197831 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -501.186562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.186562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186562 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.340 local terms energy: -175.726951 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -548.653453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653453 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -165.699 Base-Backbone interact. energy: -1.359 local terms energy: -168.731752 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -409.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.968618 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -110.567 Base-Backbone interact. energy: -1.557 local terms energy: -141.506852 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -442.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.909877 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.335 local terms energy: -134.536486 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -270.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644598 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -81.994 Base-Backbone interact. energy: 1.031 local terms energy: -124.101503 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -730.535605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.535605 (E_RNA) where: Base-Base interactions energy: -517.751 where: short stacking energy: -222.193 Base-Backbone interact. energy: -0.159 local terms energy: -212.625143 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -684.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.353681 (E_RNA) where: Base-Base interactions energy: -480.873 where: short stacking energy: -203.973 Base-Backbone interact. energy: -0.670 local terms energy: -202.810257 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -54.857 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -679.106686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.106686 (E_RNA) where: Base-Base interactions energy: -479.325 where: short stacking energy: -204.870 Base-Backbone interact. energy: -0.969 local terms energy: -198.812734 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -603.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347494 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -182.651 Base-Backbone interact. energy: -0.402 local terms energy: -182.157476 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -604.623743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623743 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.108 local terms energy: -181.057130 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.082 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -579.524689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524689 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.130 local terms energy: -185.648412 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -45.948 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -484.791721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791721 (E_RNA) where: Base-Base interactions energy: -314.620 where: short stacking energy: -136.120 Base-Backbone interact. energy: -1.497 local terms energy: -168.674879 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -445.793756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.793756 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.502 local terms energy: -146.360321 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -398.107039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.107039 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -108.274 Base-Backbone interact. energy: 1.128 local terms energy: -135.545642 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -24.522 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -259.236350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.236350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.236350 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -72.136 Base-Backbone interact. energy: 0.305 local terms energy: -107.043207 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -726.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.897607 (E_RNA) where: Base-Base interactions energy: -512.291 where: short stacking energy: -223.590 Base-Backbone interact. energy: -0.463 local terms energy: -214.143191 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -708.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.985745 (E_RNA) where: Base-Base interactions energy: -509.081 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.585 local terms energy: -199.320099 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -56.887 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -667.776470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.776470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.776470 (E_RNA) where: Base-Base interactions energy: -485.196 where: short stacking energy: -200.886 Base-Backbone interact. energy: 2.179 local terms energy: -184.759505 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -639.006253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.006253 (E_RNA) where: Base-Base interactions energy: -447.207 where: short stacking energy: -191.041 Base-Backbone interact. energy: -0.110 local terms energy: -191.689489 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -52.897 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -565.543117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543117 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -181.674 Base-Backbone interact. energy: -2.653 local terms energy: -175.559857 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -613.082847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082847 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.060 local terms energy: -185.404341 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -56.964 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -426.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930725 (E_RNA) where: Base-Base interactions energy: -279.392 where: short stacking energy: -124.948 Base-Backbone interact. energy: 1.039 local terms energy: -148.577499 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -469.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.940007 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.537 local terms energy: -145.160600 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -30.088 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: 176 Temperature: 1.300000 Total energy: -423.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.740584 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.741 local terms energy: -152.858705 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -289.351467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.351467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351467 (E_RNA) where: Base-Base interactions energy: -166.408 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.120 local terms energy: -122.822920 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -734.528806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.528806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.528806 (E_RNA) where: Base-Base interactions energy: -529.714 where: short stacking energy: -226.470 Base-Backbone interact. energy: -1.231 local terms energy: -203.584216 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -680.554603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.554603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.554603 (E_RNA) where: Base-Base interactions energy: -493.344 where: short stacking energy: -212.551 Base-Backbone interact. energy: -0.807 local terms energy: -186.403612 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -22.052 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -682.443355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.443355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.443355 (E_RNA) where: Base-Base interactions energy: -489.794 where: short stacking energy: -196.099 Base-Backbone interact. energy: 0.368 local terms energy: -193.017727 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -52.818 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -629.938148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.938148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.938148 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -183.132 Base-Backbone interact. energy: -2.047 local terms energy: -177.883598 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -568.903685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903685 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -164.815 Base-Backbone interact. energy: 0.435 local terms energy: -167.804057 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -43.990 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -593.281223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281223 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -178.029 Base-Backbone interact. energy: -0.018 local terms energy: -170.648411 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.926 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -440.703039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.703039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.703039 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -132.395 Base-Backbone interact. energy: 0.150 local terms energy: -134.813369 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -458.997003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.997003 (E_RNA) where: Base-Base interactions energy: -293.810 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.083 local terms energy: -165.103869 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -396.067383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.067383 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -107.976 Base-Backbone interact. energy: 0.413 local terms energy: -142.319895 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -255.806226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.806226 (E_RNA) where: Base-Base interactions energy: -133.322 where: short stacking energy: -54.026 Base-Backbone interact. energy: -1.404 local terms energy: -121.080017 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -13.489 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -736.161590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.161590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.161590 (E_RNA) where: Base-Base interactions energy: -515.604 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.901 local terms energy: -219.656624 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -691.518502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.518502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.518502 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -208.611 Base-Backbone interact. energy: 1.365 local terms energy: -194.766204 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -668.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.900563 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -185.370 Base-Backbone interact. energy: -0.256 local terms energy: -191.493632 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -616.914667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914667 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -195.300 Base-Backbone interact. energy: 0.053 local terms energy: -181.197436 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -46.637 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -624.539403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.539403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.539403 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -188.920 Base-Backbone interact. energy: -0.019 local terms energy: -194.685588 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -558.670987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670987 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.484 local terms energy: -168.526155 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -496.049236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049236 (E_RNA) where: Base-Base interactions energy: -329.653 where: short stacking energy: -137.858 Base-Backbone interact. energy: -1.278 local terms energy: -165.118940 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -40.181 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -433.069717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.069717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.069717 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -125.896 Base-Backbone interact. energy: 0.623 local terms energy: -156.193538 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -30.060 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -401.446372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446372 (E_RNA) where: Base-Base interactions energy: -264.782 where: short stacking energy: -119.349 Base-Backbone interact. energy: -2.036 local terms energy: -134.628357 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -253.878949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.878949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.878949 (E_RNA) where: Base-Base interactions energy: -134.495 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.902 local terms energy: -118.482467 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -732.004101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.004101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.004101 (E_RNA) where: Base-Base interactions energy: -512.865 where: short stacking energy: -216.208 Base-Backbone interact. energy: -1.211 local terms energy: -217.928018 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -697.932414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.932414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.932414 (E_RNA) where: Base-Base interactions energy: -487.264 where: short stacking energy: -206.997 Base-Backbone interact. energy: -0.380 local terms energy: -210.288808 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -29.110 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -665.802707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.802707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.802707 (E_RNA) where: Base-Base interactions energy: -474.791 where: short stacking energy: -200.795 Base-Backbone interact. energy: -0.500 local terms energy: -190.511161 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -54.024 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -612.188141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.188141 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.517 local terms energy: -189.814082 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -42.782 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -626.424847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.424847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.424847 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -193.066 Base-Backbone interact. energy: -0.418 local terms energy: -180.413754 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.339 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -542.941785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941785 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.814 local terms energy: -169.217268 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -39.797 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -486.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072312 (E_RNA) where: Base-Base interactions energy: -316.880 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.549 local terms energy: -168.643262 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -416.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134646 (E_RNA) where: Base-Base interactions energy: -267.267 where: short stacking energy: -129.118 Base-Backbone interact. energy: -1.281 local terms energy: -147.586151 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -28.122 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -386.122883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.122883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.122883 (E_RNA) where: Base-Base interactions energy: -254.167 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.500 local terms energy: -131.455973 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -234.616702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.616702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.616702 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -50.280 Base-Backbone interact. energy: 1.444 local terms energy: -98.915024 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -722.536798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.536798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.536798 (E_RNA) where: Base-Base interactions energy: -519.120 where: short stacking energy: -225.598 Base-Backbone interact. energy: -0.415 local terms energy: -203.002641 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -685.840373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.840373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.840373 (E_RNA) where: Base-Base interactions energy: -485.718 where: short stacking energy: -196.978 Base-Backbone interact. energy: -0.133 local terms energy: -199.988697 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -53.716 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -673.300526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.300526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300526 (E_RNA) where: Base-Base interactions energy: -480.681 where: short stacking energy: -198.612 Base-Backbone interact. energy: -0.212 local terms energy: -192.407227 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -603.322409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322409 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.405 local terms energy: -182.158017 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.358 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -625.587448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.587448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.587448 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.246 local terms energy: -176.853477 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -543.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011279 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.486 local terms energy: -180.152976 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -483.786980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.786980 (E_RNA) where: Base-Base interactions energy: -332.281 where: short stacking energy: -121.364 Base-Backbone interact. energy: -1.941 local terms energy: -149.565777 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -441.125714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.125714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125714 (E_RNA) where: Base-Base interactions energy: -288.497 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.202 local terms energy: -152.426325 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -382.811981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811981 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -109.903 Base-Backbone interact. energy: -1.818 local terms energy: -135.112509 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.801 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -246.060221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.060221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.060221 (E_RNA) where: Base-Base interactions energy: -146.010 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.353 local terms energy: -99.697242 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.373 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -732.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.434783 (E_RNA) where: Base-Base interactions energy: -514.625 where: short stacking energy: -220.037 Base-Backbone interact. energy: -0.243 local terms energy: -217.566385 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -684.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.419058 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -208.675 Base-Backbone interact. energy: -1.080 local terms energy: -209.391646 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -663.426348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.426348 (E_RNA) where: Base-Base interactions energy: -482.137 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.419 local terms energy: -180.870930 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -27.470 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -631.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.832816 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -191.161 Base-Backbone interact. energy: -0.775 local terms energy: -198.648865 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -52.765 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -575.492471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492471 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.888 local terms energy: -173.548221 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.873247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873247 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.526 local terms energy: -176.450589 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.019 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -477.166778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166778 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.193 local terms energy: -151.164618 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -434.752480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.752480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.752480 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.733 local terms energy: -162.203857 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -382.675653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.675653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.675653 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -110.052 Base-Backbone interact. energy: -2.263 local terms energy: -134.143076 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -230.065519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.065519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.065519 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.535 local terms energy: -119.532675 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -3.025 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -730.412329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.412329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.412329 (E_RNA) where: Base-Base interactions energy: -512.435 where: short stacking energy: -227.046 Base-Backbone interact. energy: -0.112 local terms energy: -217.865260 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -684.602442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.602442 (E_RNA) where: Base-Base interactions energy: -492.418 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.228 local terms energy: -191.955892 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -61.218 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -650.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665254 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.841 local terms energy: -201.614857 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -633.402253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.402253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.402253 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.301 local terms energy: -196.708530 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -623.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.519558 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -181.447 Base-Backbone interact. energy: -0.229 local terms energy: -187.232073 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -573.666794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666794 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -169.677 Base-Backbone interact. energy: 0.262 local terms energy: -167.146314 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.626 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -479.472779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.472779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.472779 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -154.149 Base-Backbone interact. energy: -1.207 local terms energy: -158.148376 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -478.720743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.720743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720743 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.449 local terms energy: -148.231524 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -383.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.114939 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.741 local terms energy: -144.222916 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -14.395 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -175.450736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.450736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.450736 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.297 local terms energy: -103.441513 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -746.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.547461 (E_RNA) where: Base-Base interactions energy: -532.979 where: short stacking energy: -222.980 Base-Backbone interact. energy: -1.339 local terms energy: -212.229573 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -26.704 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -685.628776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.628776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.628776 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -211.940 Base-Backbone interact. energy: -0.565 local terms energy: -188.276919 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -659.377827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.377827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.377827 (E_RNA) where: Base-Base interactions energy: -471.602 where: short stacking energy: -198.618 Base-Backbone interact. energy: -0.337 local terms energy: -187.438832 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -631.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.208691 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.259 local terms energy: -203.314429 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -58.444 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -615.418243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.418243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418243 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.292 local terms energy: -193.063163 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -550.327921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327921 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.838 local terms energy: -158.439158 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -475.308402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308402 (E_RNA) where: Base-Base interactions energy: -324.859 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.158 local terms energy: -150.291250 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -461.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334363 (E_RNA) where: Base-Base interactions energy: -308.076 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.233 local terms energy: -153.025747 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -385.190690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.190690 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.553 local terms energy: -136.317386 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -14.654 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -182.319308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.319308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.319308 (E_RNA) where: Base-Base interactions energy: -80.726 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.295 local terms energy: -101.298584 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -730.104196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.104196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.104196 (E_RNA) where: Base-Base interactions energy: -514.987 where: short stacking energy: -216.404 Base-Backbone interact. energy: -0.266 local terms energy: -214.851560 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -686.202310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.202310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.202310 (E_RNA) where: Base-Base interactions energy: -479.874 where: short stacking energy: -198.166 Base-Backbone interact. energy: -0.703 local terms energy: -205.625105 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -56.888 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -666.815947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.815947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.815947 (E_RNA) where: Base-Base interactions energy: -476.331 where: short stacking energy: -206.941 Base-Backbone interact. energy: -1.022 local terms energy: -189.463272 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -53.922 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -630.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991251 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -189.267 Base-Backbone interact. energy: -0.415 local terms energy: -194.664435 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -558.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907123 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.611 local terms energy: -181.435402 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -597.902086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902086 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -180.391 Base-Backbone interact. energy: -0.028 local terms energy: -167.699849 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -473.260403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.260403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260403 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -136.063 Base-Backbone interact. energy: 0.067 local terms energy: -156.534291 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -446.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.820604 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.996 local terms energy: -155.566103 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -398.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448845 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -111.990 Base-Backbone interact. energy: 0.304 local terms energy: -152.298874 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.597 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -176.341273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.341273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.341273 (E_RNA) where: Base-Base interactions energy: -77.837 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.081 local terms energy: -98.422412 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -736.451624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.451624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.451624 (E_RNA) where: Base-Base interactions energy: -517.122 where: short stacking energy: -222.957 Base-Backbone interact. energy: -0.637 local terms energy: -218.691736 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -32.145 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -683.222589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.222589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.222589 (E_RNA) where: Base-Base interactions energy: -488.810 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.301 local terms energy: -194.112460 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -59.857 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -674.739386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.739386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.739386 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -197.506 Base-Backbone interact. energy: -0.447 local terms energy: -190.522677 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -54.869 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -638.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.079838 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -185.803 Base-Backbone interact. energy: -0.238 local terms energy: -194.687861 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -584.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932821 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.488 local terms energy: -186.419151 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -608.216154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.216154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216154 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -189.643 Base-Backbone interact. energy: -1.166 local terms energy: -177.296855 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.283 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.899103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899103 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.330 local terms energy: -173.431744 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -436.886625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.886625 (E_RNA) where: Base-Base interactions energy: -295.764 where: short stacking energy: -135.569 Base-Backbone interact. energy: 0.191 local terms energy: -141.314011 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -435.859755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859755 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -119.465 Base-Backbone interact. energy: 0.882 local terms energy: -169.377946 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -176.725128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.725128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.725128 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.451 local terms energy: -123.476601 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: 0.134 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -733.443824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.443824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.443824 (E_RNA) where: Base-Base interactions energy: -521.677 where: short stacking energy: -219.994 Base-Backbone interact. energy: -0.356 local terms energy: -211.410680 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -682.391308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.391308 (E_RNA) where: Base-Base interactions energy: -481.796 where: short stacking energy: -199.162 Base-Backbone interact. energy: -1.415 local terms energy: -199.180113 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -685.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.361604 (E_RNA) where: Base-Base interactions energy: -479.366 where: short stacking energy: -208.895 Base-Backbone interact. energy: -1.233 local terms energy: -204.762387 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -624.407682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407682 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.031 local terms energy: -180.976894 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -591.693917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693917 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.603 local terms energy: -177.753237 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -563.319462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.319462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319462 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.849 local terms energy: -165.510400 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -497.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853426 (E_RNA) where: Base-Base interactions energy: -346.409 where: short stacking energy: -148.374 Base-Backbone interact. energy: 0.647 local terms energy: -152.091223 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -423.597492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597492 (E_RNA) where: Base-Base interactions energy: -279.862 where: short stacking energy: -121.757 Base-Backbone interact. energy: -1.594 local terms energy: -142.141309 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -410.395073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.395073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.395073 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.827 local terms energy: -148.285792 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -189.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106016 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -68.566 Base-Backbone interact. energy: 1.549 local terms energy: -118.887728 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -730.106603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.106603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.106603 (E_RNA) where: Base-Base interactions energy: -512.222 where: short stacking energy: -219.902 Base-Backbone interact. energy: -0.160 local terms energy: -217.724505 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -64.665 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -671.619863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.619863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.619863 (E_RNA) where: Base-Base interactions energy: -470.216 where: short stacking energy: -189.249 Base-Backbone interact. energy: -0.815 local terms energy: -200.588217 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -677.260503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.260503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.260503 (E_RNA) where: Base-Base interactions energy: -470.695 where: short stacking energy: -198.532 Base-Backbone interact. energy: -0.172 local terms energy: -206.392876 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -621.912598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.912598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.912598 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.116 local terms energy: -181.478790 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.193 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -606.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312568 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -187.884 Base-Backbone interact. energy: -0.359 local terms energy: -188.704647 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -54.121 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -569.459679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459679 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -168.346 Base-Backbone interact. energy: -1.018 local terms energy: -181.542056 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -52.630 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -487.858992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.858992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.858992 (E_RNA) where: Base-Base interactions energy: -334.513 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.331 local terms energy: -153.014714 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -436.882761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.882761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.882761 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.283 local terms energy: -144.455387 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -409.125449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.125449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.125449 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -126.166 Base-Backbone interact. energy: 0.157 local terms energy: -142.427715 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -172.163957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.163957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.163957 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -55.707 Base-Backbone interact. energy: -1.761 local terms energy: -114.696144 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -8.154 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -726.987226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.987226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.987226 (E_RNA) where: Base-Base interactions energy: -523.836 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.051 local terms energy: -203.100126 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -682.189947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.189947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.189947 (E_RNA) where: Base-Base interactions energy: -479.565 where: short stacking energy: -182.747 Base-Backbone interact. energy: -0.158 local terms energy: -202.466549 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -50.538 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -694.760812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.760812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.760812 (E_RNA) where: Base-Base interactions energy: -492.728 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.507 local terms energy: -201.525836 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -636.391255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.391255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.391255 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -192.208 Base-Backbone interact. energy: -0.426 local terms energy: -192.277379 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -616.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146976 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.217 local terms energy: -185.928462 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -23.520 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -567.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705288 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.653 local terms energy: -166.964391 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.079 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -483.727748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.727748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727748 (E_RNA) where: Base-Base interactions energy: -315.168 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.656 local terms energy: -167.903695 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -474.635513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635513 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.397 local terms energy: -164.815558 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -40.258 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -401.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.459548 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.331 local terms energy: -135.783063 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -178.729100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.729100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.729100 (E_RNA) where: Base-Base interactions energy: -63.099 where: short stacking energy: -55.644 Base-Backbone interact. energy: -1.793 local terms energy: -113.837308 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -735.089528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.089528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.089528 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -223.022 Base-Backbone interact. energy: -0.433 local terms energy: -220.506136 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -686.248407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.248407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.248407 (E_RNA) where: Base-Base interactions energy: -482.986 where: short stacking energy: -196.739 Base-Backbone interact. energy: -1.415 local terms energy: -201.847440 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -686.392799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.392799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.392799 (E_RNA) where: Base-Base interactions energy: -502.136 where: short stacking energy: -207.799 Base-Backbone interact. energy: -1.109 local terms energy: -183.148096 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -54.843 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -626.165373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.165373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.165373 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -193.120 Base-Backbone interact. energy: -1.963 local terms energy: -191.825532 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -613.032262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.032262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.032262 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -178.843 Base-Backbone interact. energy: -2.284 local terms energy: -183.759046 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.010897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010897 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -188.296 Base-Backbone interact. energy: 0.150 local terms energy: -181.709674 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -501.987451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.987451 (E_RNA) where: Base-Base interactions energy: -348.305 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.205 local terms energy: -152.477422 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -467.938223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938223 (E_RNA) where: Base-Base interactions energy: -305.602 where: short stacking energy: -136.425 Base-Backbone interact. energy: 2.878 local terms energy: -165.214205 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -433.915266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.915266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.915266 (E_RNA) where: Base-Base interactions energy: -283.257 where: short stacking energy: -135.857 Base-Backbone interact. energy: 3.342 local terms energy: -154.000141 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -191.105823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.105823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.105823 (E_RNA) where: Base-Base interactions energy: -72.522 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.361 local terms energy: -118.223132 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -13.490 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -740.689685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.689685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.689685 (E_RNA) where: Base-Base interactions energy: -522.551 where: short stacking energy: -223.398 Base-Backbone interact. energy: -0.376 local terms energy: -217.762991 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -674.774968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.774968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.774968 (E_RNA) where: Base-Base interactions energy: -479.625 where: short stacking energy: -197.041 Base-Backbone interact. energy: -0.239 local terms energy: -194.910591 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -55.183 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -687.823228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.823228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.823228 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -211.263 Base-Backbone interact. energy: -1.102 local terms energy: -202.592665 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -57.548 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -624.696450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.696450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.696450 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -192.828 Base-Backbone interact. energy: -1.172 local terms energy: -173.474342 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -623.302270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.302270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302270 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -199.086 Base-Backbone interact. energy: -1.048 local terms energy: -186.810050 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -569.873503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873503 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.645 local terms energy: -165.122451 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -482.856687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.856687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.856687 (E_RNA) where: Base-Base interactions energy: -339.910 where: short stacking energy: -138.194 Base-Backbone interact. energy: -1.370 local terms energy: -141.576245 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -25.255 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -470.789276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.789276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.789276 (E_RNA) where: Base-Base interactions energy: -305.276 where: short stacking energy: -140.329 Base-Backbone interact. energy: -1.169 local terms energy: -164.343644 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -394.311977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.311977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.311977 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.956 local terms energy: -135.542025 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -190.530612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.530612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.530612 (E_RNA) where: Base-Base interactions energy: -82.232 where: short stacking energy: -56.498 Base-Backbone interact. energy: -1.498 local terms energy: -106.801035 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -731.876346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.876346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.876346 (E_RNA) where: Base-Base interactions energy: -516.685 where: short stacking energy: -225.199 Base-Backbone interact. energy: -0.707 local terms energy: -214.484581 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -698.451042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.451042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.451042 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -200.633 Base-Backbone interact. energy: 0.973 local terms energy: -201.355942 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -57.913 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -682.465702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.465702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.465702 (E_RNA) where: Base-Base interactions energy: -493.245 where: short stacking energy: -191.033 Base-Backbone interact. energy: -0.335 local terms energy: -188.885814 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -637.164518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.164518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.164518 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -198.239 Base-Backbone interact. energy: -0.382 local terms energy: -198.642598 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -610.768592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768592 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -199.532 Base-Backbone interact. energy: -0.178 local terms energy: -161.384389 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -46.946 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -564.250492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250492 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.467 local terms energy: -172.069758 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -39.998 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: 191 Temperature: 1.200000 Total energy: -493.482709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.482709 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.750 local terms energy: -152.504270 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -452.356973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356973 (E_RNA) where: Base-Base interactions energy: -291.897 where: short stacking energy: -139.662 Base-Backbone interact. energy: 0.229 local terms energy: -160.688709 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.678 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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -389.084811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.084811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.084811 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -114.017 Base-Backbone interact. energy: 0.066 local terms energy: -140.549966 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -190.798203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.798203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.798203 (E_RNA) where: Base-Base interactions energy: -94.305 where: short stacking energy: -91.653 Base-Backbone interact. energy: 0.097 local terms energy: -96.590650 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -721.529619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.529619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.529619 (E_RNA) where: Base-Base interactions energy: -504.737 where: short stacking energy: -220.970 Base-Backbone interact. energy: -0.985 local terms energy: -215.807404 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -699.017036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.017036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.017036 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.827 local terms energy: -206.668362 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -675.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.945612 (E_RNA) where: Base-Base interactions energy: -475.924 where: short stacking energy: -203.084 Base-Backbone interact. energy: 0.282 local terms energy: -200.303180 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -631.173852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.173852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.173852 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -189.692 Base-Backbone interact. energy: -0.693 local terms energy: -194.115754 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -29.281 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -605.152669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152669 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -177.288 Base-Backbone interact. energy: -0.053 local terms energy: -179.484762 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692976 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.266 local terms energy: -168.709885 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -467.520878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.520878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.520878 (E_RNA) where: Base-Base interactions energy: -318.311 where: short stacking energy: -126.324 Base-Backbone interact. energy: 2.032 local terms energy: -151.241389 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -446.143475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143475 (E_RNA) where: Base-Base interactions energy: -287.953 where: short stacking energy: -125.724 Base-Backbone interact. energy: -1.385 local terms energy: -156.806041 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -384.816101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816101 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.045 local terms energy: -124.267648 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -23.124 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -188.168494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.168494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.168494 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.155 local terms energy: -119.731800 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -3.201 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: 193 Temperature: 0.900000 Total energy: -731.603052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.603052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.603052 (E_RNA) where: Base-Base interactions energy: -503.878 where: short stacking energy: -217.028 Base-Backbone interact. energy: -1.254 local terms energy: -226.471295 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -694.783637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.783637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.783637 (E_RNA) where: Base-Base interactions energy: -500.477 where: short stacking energy: -206.655 Base-Backbone interact. energy: -0.845 local terms energy: -193.462023 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -676.382337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.382337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382337 (E_RNA) where: Base-Base interactions energy: -472.098 where: short stacking energy: -203.522 Base-Backbone interact. energy: -0.575 local terms energy: -203.709007 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -655.193526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.193526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.193526 (E_RNA) where: Base-Base interactions energy: -465.597 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.784 local terms energy: -188.812244 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -53.989 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -607.186412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186412 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.082 local terms energy: -190.805312 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -561.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067797 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -161.663 Base-Backbone interact. energy: 0.686 local terms energy: -171.387061 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -41.850 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -474.643316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643316 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -142.375 Base-Backbone interact. energy: -1.200 local terms energy: -139.058150 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -467.003490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003490 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -146.121 Base-Backbone interact. energy: -1.551 local terms energy: -153.077611 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -349.370193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.370193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370193 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -97.374 Base-Backbone interact. energy: 1.461 local terms energy: -126.017908 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -12.256 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -169.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.004747 (E_RNA) where: Base-Base interactions energy: -48.991 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.241 local terms energy: -119.772054 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -729.309895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.309895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.309895 (E_RNA) where: Base-Base interactions energy: -504.731 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.003 local terms energy: -224.575985 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -66.511 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -694.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.958379 (E_RNA) where: Base-Base interactions energy: -489.269 where: short stacking energy: -206.550 Base-Backbone interact. energy: -0.075 local terms energy: -205.614923 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -22.025 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -677.198101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.198101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.198101 (E_RNA) where: Base-Base interactions energy: -472.913 where: short stacking energy: -195.105 Base-Backbone interact. energy: -0.015 local terms energy: -204.269894 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -660.593498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.593498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593498 (E_RNA) where: Base-Base interactions energy: -461.238 where: short stacking energy: -208.571 Base-Backbone interact. energy: -0.587 local terms energy: -198.768368 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -613.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876877 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.466 local terms energy: -183.114150 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -20.300 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -521.059513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.059513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.059513 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -155.493 Base-Backbone interact. energy: 0.479 local terms energy: -154.964947 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -470.841925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841925 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.352 local terms energy: -154.198852 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -32.228 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -459.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704374 (E_RNA) where: Base-Base interactions energy: -305.068 where: short stacking energy: -138.536 Base-Backbone interact. energy: -1.155 local terms energy: -153.481562 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -361.341931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341931 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -113.126 Base-Backbone interact. energy: 4.135 local terms energy: -140.551007 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -15.806 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -186.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.682850 (E_RNA) where: Base-Base interactions energy: -82.694 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.495 local terms energy: -103.494127 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: 2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -726.895007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.895007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.895007 (E_RNA) where: Base-Base interactions energy: -516.031 where: short stacking energy: -218.631 Base-Backbone interact. energy: -2.104 local terms energy: -208.759943 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -700.535703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.535703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.535703 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -211.413 Base-Backbone interact. energy: -0.507 local terms energy: -197.302530 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -60.461 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -691.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.745409 (E_RNA) where: Base-Base interactions energy: -492.890 where: short stacking energy: -208.628 Base-Backbone interact. energy: -0.274 local terms energy: -198.581563 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -624.804329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.804329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.804329 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -190.902 Base-Backbone interact. energy: 0.405 local terms energy: -183.672663 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -52.368 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -640.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.423494 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -190.846 Base-Backbone interact. energy: -1.374 local terms energy: -189.901594 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -552.698637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698637 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.534 local terms energy: -166.513893 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -460.712069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.712069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712069 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.330 local terms energy: -159.706306 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -33.667 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -430.424491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.424491 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.612 local terms energy: -130.503619 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -344.742796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742796 (E_RNA) where: Base-Base interactions energy: -218.104 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.158 local terms energy: -126.480501 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -175.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.263527 (E_RNA) where: Base-Base interactions energy: -65.799 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.756 local terms energy: -108.709061 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -733.654341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.654341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.654341 (E_RNA) where: Base-Base interactions energy: -516.355 where: short stacking energy: -218.049 Base-Backbone interact. energy: -1.577 local terms energy: -215.722537 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -63.126 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -683.440340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.440340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.440340 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.930 local terms energy: -197.977466 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -669.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.239241 (E_RNA) where: Base-Base interactions energy: -470.022 where: short stacking energy: -194.408 Base-Backbone interact. energy: -0.006 local terms energy: -199.211194 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -637.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.554070 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.269 local terms energy: -199.759687 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -54.047 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -630.852499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.852499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.852499 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -191.012 Base-Backbone interact. energy: -0.473 local terms energy: -186.275521 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -558.820876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820876 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -173.390 Base-Backbone interact. energy: 1.129 local terms energy: -164.386963 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -493.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147826 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -145.085 Base-Backbone interact. energy: 1.076 local terms energy: -167.421169 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -439.097382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.097382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.097382 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.327 local terms energy: -154.049812 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -361.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543062 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.511 local terms energy: -125.571124 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -229.035539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.035539 (E_RNA) where: Base-Base interactions energy: -112.785 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.420 local terms energy: -115.829914 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -733.453124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.453124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.453124 (E_RNA) where: Base-Base interactions energy: -512.658 where: short stacking energy: -231.018 Base-Backbone interact. energy: -0.623 local terms energy: -220.172321 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -677.971369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.971369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.971369 (E_RNA) where: Base-Base interactions energy: -484.950 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.907 local terms energy: -192.113921 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -668.184052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.184052 (E_RNA) where: Base-Base interactions energy: -487.150 where: short stacking energy: -195.268 Base-Backbone interact. energy: -0.277 local terms energy: -180.756939 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -632.953878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.953878 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -194.862 Base-Backbone interact. energy: 0.009 local terms energy: -194.054397 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -607.712919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.712919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712919 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.546 local terms energy: -185.685306 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -50.862 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -579.394400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394400 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.233 local terms energy: -162.619889 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -460.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853036 (E_RNA) where: Base-Base interactions energy: -299.024 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.659 local terms energy: -161.170641 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -452.522613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.522613 (E_RNA) where: Base-Base interactions energy: -296.513 where: short stacking energy: -134.992 Base-Backbone interact. energy: -1.065 local terms energy: -154.944451 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -31.210 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -354.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188315 (E_RNA) where: Base-Base interactions energy: -237.308 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.371 local terms energy: -116.509543 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -233.354549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354549 (E_RNA) where: Base-Base interactions energy: -123.549 where: short stacking energy: -78.062 Base-Backbone interact. energy: 0.445 local terms energy: -110.249842 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -4.867 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -696.098652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.098652 (E_RNA) where: Base-Base interactions energy: -496.520 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.170 local terms energy: -199.409324 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -727.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.049452 (E_RNA) where: Base-Base interactions energy: -506.790 where: short stacking energy: -213.395 Base-Backbone interact. energy: -0.249 local terms energy: -220.010098 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -66.829 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -663.983239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.983239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.983239 (E_RNA) where: Base-Base interactions energy: -472.412 where: short stacking energy: -188.188 Base-Backbone interact. energy: -0.270 local terms energy: -191.301550 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -650.279544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.279544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.279544 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -205.401 Base-Backbone interact. energy: -0.661 local terms energy: -202.718658 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -630.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.125667 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -191.347 Base-Backbone interact. energy: -0.508 local terms energy: -186.860682 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.514029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514029 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -167.665 Base-Backbone interact. energy: 0.147 local terms energy: -173.164349 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -40.388 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -467.639692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.639692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.639692 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -129.455 Base-Backbone interact. energy: -1.578 local terms energy: -165.744981 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -474.939542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939542 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -145.286 Base-Backbone interact. energy: -1.059 local terms energy: -148.731880 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -367.526991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.526991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.526991 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.409 local terms energy: -128.391200 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -253.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.665145 (E_RNA) where: Base-Base interactions energy: -144.485 where: short stacking energy: -95.097 Base-Backbone interact. energy: 0.375 local terms energy: -109.555981 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -17.873 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -695.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.502709 (E_RNA) where: Base-Base interactions energy: -489.293 where: short stacking energy: -207.453 Base-Backbone interact. energy: -0.057 local terms energy: -206.152720 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -730.571435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.571435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.571435 (E_RNA) where: Base-Base interactions energy: -530.356 where: short stacking energy: -223.925 Base-Backbone interact. energy: -1.127 local terms energy: -199.088438 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -64.645 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -682.001188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.001188 (E_RNA) where: Base-Base interactions energy: -471.361 where: short stacking energy: -211.251 Base-Backbone interact. energy: -0.004 local terms energy: -210.635631 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -34.099 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -624.658977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.658977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658977 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.076 local terms energy: -194.749060 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -48.703 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -637.696733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.696733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.696733 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -198.004 Base-Backbone interact. energy: -1.024 local terms energy: -192.508064 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -547.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579854 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -165.966 Base-Backbone interact. energy: 0.181 local terms energy: -160.065272 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -469.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345125 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.096 local terms energy: -162.668884 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -489.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.955662 (E_RNA) where: Base-Base interactions energy: -340.382 where: short stacking energy: -145.587 Base-Backbone interact. energy: 4.005 local terms energy: -153.578546 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -340.547795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.547795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.547795 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -101.021 Base-Backbone interact. energy: -1.324 local terms energy: -132.644182 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -282.658136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.658136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.658136 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -87.938 Base-Backbone interact. energy: 1.859 local terms energy: -118.091128 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -12.979 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -741.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.773152 (E_RNA) where: Base-Base interactions energy: -524.338 where: short stacking energy: -227.378 Base-Backbone interact. energy: -0.046 local terms energy: -217.389585 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -696.283280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.283280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.283280 (E_RNA) where: Base-Base interactions energy: -496.714 where: short stacking energy: -208.852 Base-Backbone interact. energy: -0.258 local terms energy: -199.311142 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -32.295 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -677.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.033098 (E_RNA) where: Base-Base interactions energy: -490.026 where: short stacking energy: -199.848 Base-Backbone interact. energy: -0.038 local terms energy: -186.969851 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -621.834807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.834807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.834807 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -183.110 Base-Backbone interact. energy: -0.137 local terms energy: -186.408819 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -637.589325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.589325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.589325 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -197.172 Base-Backbone interact. energy: -0.042 local terms energy: -196.582940 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -547.817026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817026 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.468 local terms energy: -161.348251 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -473.017068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017068 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.062 local terms energy: -153.725440 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -477.651277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651277 (E_RNA) where: Base-Base interactions energy: -321.625 where: short stacking energy: -139.633 Base-Backbone interact. energy: 0.084 local terms energy: -156.110267 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -35.507 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: 200 Temperature: 1.300000 Total energy: -299.307444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.307444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.307444 (E_RNA) where: Base-Base interactions energy: -183.622 where: short stacking energy: -96.390 Base-Backbone interact. energy: 2.176 local terms energy: -117.862025 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -8.779 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -307.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.111329 (E_RNA) where: Base-Base interactions energy: -181.438 where: short stacking energy: -89.028 Base-Backbone interact. energy: -1.254 local terms energy: -124.419798 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -736.189047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.189047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.189047 (E_RNA) where: Base-Base interactions energy: -514.806 where: short stacking energy: -217.525 Base-Backbone interact. energy: -0.786 local terms energy: -220.597328 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -695.200137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.200137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.200137 (E_RNA) where: Base-Base interactions energy: -486.789 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.853 local terms energy: -207.558339 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -673.770106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.770106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.770106 (E_RNA) where: Base-Base interactions energy: -485.844 where: short stacking energy: -203.705 Base-Backbone interact. energy: -0.721 local terms energy: -187.204949 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -633.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.082129 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -190.089 Base-Backbone interact. energy: -0.645 local terms energy: -192.495293 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -606.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131265 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -177.359 Base-Backbone interact. energy: 0.720 local terms energy: -176.821772 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -559.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119068 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -173.076 Base-Backbone interact. energy: -1.110 local terms energy: -171.179923 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -508.060663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.060663 (E_RNA) where: Base-Base interactions energy: -326.340 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.526 local terms energy: -181.195231 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -441.169708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.169708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.169708 (E_RNA) where: Base-Base interactions energy: -295.477 where: short stacking energy: -130.877 Base-Backbone interact. energy: 0.087 local terms energy: -145.780296 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -271.632956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.632956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.632956 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -94.529 Base-Backbone interact. energy: -2.519 local terms energy: -128.363225 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -320.347026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347026 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.461 local terms energy: -131.738903 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -11.391 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -731.855702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.855702 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -222.699 Base-Backbone interact. energy: -1.076 local terms energy: -217.292498 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -683.664198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.664198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.664198 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -195.645 Base-Backbone interact. energy: -0.630 local terms energy: -205.760162 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -56.065 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -672.639842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.639842 (E_RNA) where: Base-Base interactions energy: -471.046 where: short stacking energy: -190.610 Base-Backbone interact. energy: -0.277 local terms energy: -201.316683 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -55.783 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -632.091887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.091887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091887 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -187.767 Base-Backbone interact. energy: -0.844 local terms energy: -187.147074 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -55.961 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -616.088915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088915 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -179.285 Base-Backbone interact. energy: 0.258 local terms energy: -188.056812 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -533.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.165377 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.785 local terms energy: -170.990093 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -429.625871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.625871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.625871 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -127.614 Base-Backbone interact. energy: -0.534 local terms energy: -162.541362 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -486.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.582678 (E_RNA) where: Base-Base interactions energy: -328.227 where: short stacking energy: -155.389 Base-Backbone interact. energy: -1.261 local terms energy: -157.094623 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -44.522 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -312.005036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.005036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.005036 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -86.229 Base-Backbone interact. energy: 0.466 local terms energy: -125.803522 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -248.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450907 (E_RNA) where: Base-Base interactions energy: -124.581 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.815 local terms energy: -123.054831 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -5.616 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -739.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.918308 (E_RNA) where: Base-Base interactions energy: -521.452 where: short stacking energy: -232.591 Base-Backbone interact. energy: 0.534 local terms energy: -218.999893 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -69.638 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -678.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.902383 (E_RNA) where: Base-Base interactions energy: -473.253 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.685 local terms energy: -204.964034 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -56.933 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -665.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.520703 (E_RNA) where: Base-Base interactions energy: -475.736 where: short stacking energy: -186.549 Base-Backbone interact. energy: -1.109 local terms energy: -188.675061 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -603.601382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601382 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -177.088 Base-Backbone interact. energy: 2.121 local terms energy: -174.652657 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -628.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.940115 (E_RNA) where: Base-Base interactions energy: -451.935 where: short stacking energy: -183.833 Base-Backbone interact. energy: 1.761 local terms energy: -178.765810 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -564.411560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411560 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -158.206 Base-Backbone interact. energy: 0.351 local terms energy: -166.179476 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -39.388 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -470.249211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.249211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.249211 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -136.302 Base-Backbone interact. energy: 2.231 local terms energy: -145.302145 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -33.086 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -452.899642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899642 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -124.905 Base-Backbone interact. energy: 1.569 local terms energy: -154.867701 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -28.794 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -323.662746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.662746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.662746 (E_RNA) where: Base-Base interactions energy: -183.008 where: short stacking energy: -102.687 Base-Backbone interact. energy: 0.376 local terms energy: -141.030178 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -15.077 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -239.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.930940 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.051 local terms energy: -109.978152 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -727.362515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.362515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.362515 (E_RNA) where: Base-Base interactions energy: -516.439 where: short stacking energy: -219.260 Base-Backbone interact. energy: -1.652 local terms energy: -209.271627 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -685.307393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.307393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.307393 (E_RNA) where: Base-Base interactions energy: -478.031 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.141 local terms energy: -207.135831 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -57.426 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -670.663636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.663636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.663636 (E_RNA) where: Base-Base interactions energy: -482.721 where: short stacking energy: -203.590 Base-Backbone interact. energy: -0.061 local terms energy: -187.881952 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -610.870490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870490 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.568 local terms energy: -168.815288 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.814 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -618.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.680418 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -186.167 Base-Backbone interact. energy: 0.119 local terms energy: -172.237208 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -546.068612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068612 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -166.892 Base-Backbone interact. energy: -1.495 local terms energy: -163.246099 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -515.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861256 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.800 local terms energy: -166.912937 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -45.933 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -425.061920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.061920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061920 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.170 local terms energy: -148.677696 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -30.861 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -337.694829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.694829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.694829 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.345 local terms energy: -147.753188 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -242.773348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.773348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.773348 (E_RNA) where: Base-Base interactions energy: -117.481 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.530 local terms energy: -124.762340 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -745.542370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.542370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.542370 (E_RNA) where: Base-Base interactions energy: -523.839 where: short stacking energy: -223.796 Base-Backbone interact. energy: -1.505 local terms energy: -220.198156 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -67.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -678.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.650192 (E_RNA) where: Base-Base interactions energy: -482.201 where: short stacking energy: -207.643 Base-Backbone interact. energy: -0.932 local terms energy: -195.517146 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -670.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.654259 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -190.635 Base-Backbone interact. energy: -0.109 local terms energy: -200.840146 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -637.738826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.738826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.738826 (E_RNA) where: Base-Base interactions energy: -451.984 where: short stacking energy: -204.392 Base-Backbone interact. energy: -0.011 local terms energy: -185.744564 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -598.199718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199718 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -182.100 Base-Backbone interact. energy: 1.479 local terms energy: -172.174575 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -501.049485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049485 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.462 local terms energy: -159.293486 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -543.941460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941460 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -150.936 Base-Backbone interact. energy: 0.925 local terms energy: -169.961664 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -44.125 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: 205 Temperature: 1.250000 Total energy: -423.936322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.936322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.936322 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -119.241 Base-Backbone interact. energy: -2.449 local terms energy: -153.309041 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -352.620034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.620034 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.132 local terms energy: -134.812568 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -21.887 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: 205 Temperature: 1.350000 Total energy: -249.882041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.882041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.882041 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -75.553 Base-Backbone interact. energy: -1.520 local terms energy: -103.105794 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -733.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.307611 (E_RNA) where: Base-Base interactions energy: -518.332 where: short stacking energy: -221.164 Base-Backbone interact. energy: 0.715 local terms energy: -215.690396 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -683.855275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.855275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.855275 (E_RNA) where: Base-Base interactions energy: -475.161 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.464 local terms energy: -208.230302 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -653.974958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.974958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.974958 (E_RNA) where: Base-Base interactions energy: -457.193 where: short stacking energy: -199.091 Base-Backbone interact. energy: -0.210 local terms energy: -196.572122 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -655.751784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.751784 (E_RNA) where: Base-Base interactions energy: -474.946 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.285 local terms energy: -180.521256 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -622.090016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090016 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.139 local terms energy: -181.542120 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -532.642216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642216 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -156.764 Base-Backbone interact. energy: 1.218 local terms energy: -170.566838 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -565.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671690 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.412 local terms energy: -173.726239 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -429.274003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.274003 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.996 local terms energy: -142.236438 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -393.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.477966 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.878 local terms energy: -138.609275 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -276.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.300544 (E_RNA) where: Base-Base interactions energy: -158.220 where: short stacking energy: -79.219 Base-Backbone interact. energy: -1.179 local terms energy: -116.902200 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -9.863 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -736.514481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.514481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.514481 (E_RNA) where: Base-Base interactions energy: -520.967 where: short stacking energy: -223.614 Base-Backbone interact. energy: 0.910 local terms energy: -216.456912 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -61.799 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -683.319246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.319246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.319246 (E_RNA) where: Base-Base interactions energy: -484.417 where: short stacking energy: -196.745 Base-Backbone interact. energy: -0.645 local terms energy: -198.256746 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -654.538742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.538742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.538742 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -200.279 Base-Backbone interact. energy: -0.182 local terms energy: -204.113807 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -659.506689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.506689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.506689 (E_RNA) where: Base-Base interactions energy: -473.688 where: short stacking energy: -195.883 Base-Backbone interact. energy: 0.851 local terms energy: -186.669623 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -608.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472624 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.630 local terms energy: -189.585346 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -55.914 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -546.158294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158294 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -154.024 Base-Backbone interact. energy: 1.413 local terms energy: -170.428635 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.777 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: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -531.021134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021134 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.553 local terms energy: -165.940396 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -39.604 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -386.165285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.165285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.165285 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -103.040 Base-Backbone interact. energy: 0.452 local terms energy: -127.981863 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -18.830 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -416.115200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.115200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.115200 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -123.283 Base-Backbone interact. energy: 0.502 local terms energy: -148.384680 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -257.021180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.021180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.021180 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.529 local terms energy: -120.160065 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -738.780021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.780021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.780021 (E_RNA) where: Base-Base interactions energy: -525.089 where: short stacking energy: -219.154 Base-Backbone interact. energy: -0.532 local terms energy: -213.158465 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -677.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.782742 (E_RNA) where: Base-Base interactions energy: -480.313 where: short stacking energy: -202.591 Base-Backbone interact. energy: -0.603 local terms energy: -196.866867 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -677.833200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.833200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.833200 (E_RNA) where: Base-Base interactions energy: -477.742 where: short stacking energy: -197.218 Base-Backbone interact. energy: -0.069 local terms energy: -200.022252 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -644.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.666100 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.428 local terms energy: -196.518585 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -51.393 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -609.403736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403736 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.551 local terms energy: -172.073555 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.428 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -563.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245420 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.115 local terms energy: -165.257076 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -497.431351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431351 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -160.744 Base-Backbone interact. energy: -1.640 local terms energy: -149.493803 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -429.047327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.047327 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.654 local terms energy: -152.935392 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -441.219051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.219051 (E_RNA) where: Base-Base interactions energy: -281.075 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.643 local terms energy: -159.501658 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -250.067850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.067850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.067850 (E_RNA) where: Base-Base interactions energy: -122.202 where: short stacking energy: -73.635 Base-Backbone interact. energy: -1.600 local terms energy: -126.265758 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -729.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.672912 (E_RNA) where: Base-Base interactions energy: -517.315 where: short stacking energy: -217.353 Base-Backbone interact. energy: -0.409 local terms energy: -211.948946 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -673.582507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.582507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.582507 (E_RNA) where: Base-Base interactions energy: -475.437 where: short stacking energy: -187.446 Base-Backbone interact. energy: -1.582 local terms energy: -196.562684 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -663.238608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.238608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.238608 (E_RNA) where: Base-Base interactions energy: -474.104 where: short stacking energy: -191.956 Base-Backbone interact. energy: -0.486 local terms energy: -188.648475 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -621.299987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.299987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.299987 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -185.453 Base-Backbone interact. energy: -1.253 local terms energy: -182.729263 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -591.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820337 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.633 local terms energy: -166.658654 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -21.447 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -560.077212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077212 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -146.978 Base-Backbone interact. energy: 0.704 local terms energy: -168.757706 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -42.845 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -498.332606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.332606 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -158.373 Base-Backbone interact. energy: 0.084 local terms energy: -155.687076 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -438.483735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.483735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.483735 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.157 local terms energy: -148.161820 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -26.932 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -361.089840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.089840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.089840 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.984 local terms energy: -121.715168 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -209.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.933631 (E_RNA) where: Base-Base interactions energy: -109.934 where: short stacking energy: -51.597 Base-Backbone interact. energy: -0.579 local terms energy: -99.420578 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: 11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -695.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.256758 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -206.701 Base-Backbone interact. energy: -0.255 local terms energy: -194.239501 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -721.189512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.189512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.189512 (E_RNA) where: Base-Base interactions energy: -508.608 where: short stacking energy: -225.418 Base-Backbone interact. energy: -1.025 local terms energy: -211.556158 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -656.566059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.566059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.566059 (E_RNA) where: Base-Base interactions energy: -470.643 where: short stacking energy: -185.536 Base-Backbone interact. energy: 0.533 local terms energy: -186.455696 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -618.842105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.842105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.842105 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -186.429 Base-Backbone interact. energy: 0.366 local terms energy: -195.632176 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -30.798 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -607.324520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.324520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324520 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.192 local terms energy: -192.583725 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -513.017815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017815 (E_RNA) where: Base-Base interactions energy: -344.755 where: short stacking energy: -142.291 Base-Backbone interact. energy: 0.559 local terms energy: -168.821848 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -496.480291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.480291 (E_RNA) where: Base-Base interactions energy: -326.952 where: short stacking energy: -134.501 Base-Backbone interact. energy: 1.008 local terms energy: -170.536324 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -436.763350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.763350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.763350 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.417 local terms energy: -156.355042 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -252.210552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.210552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.210552 (E_RNA) where: Base-Base interactions energy: -140.233 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.439 local terms energy: -111.538477 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -10.606 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -297.976201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.976201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.976201 (E_RNA) where: Base-Base interactions energy: -185.294 where: short stacking energy: -92.404 Base-Backbone interact. energy: -2.370 local terms energy: -110.312062 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -693.822652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.822652 (E_RNA) where: Base-Base interactions energy: -492.585 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.546 local terms energy: -200.691266 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -56.275 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -720.897695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.897695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.897695 (E_RNA) where: Base-Base interactions energy: -513.468 where: short stacking energy: -210.776 Base-Backbone interact. energy: -1.105 local terms energy: -206.324845 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -662.356446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.356446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.356446 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -187.600 Base-Backbone interact. energy: -1.729 local terms energy: -196.871631 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -53.271 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -642.653445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.653445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.653445 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -195.782 Base-Backbone interact. energy: 1.353 local terms energy: -192.249155 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -590.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983896 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.284 local terms energy: -180.503837 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.542 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -516.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108206 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -162.598 Base-Backbone interact. energy: 0.368 local terms energy: -172.697385 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -533.191657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191657 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -159.221 Base-Backbone interact. energy: 0.176 local terms energy: -152.145877 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -38.671 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -466.898816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.898816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898816 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -148.242 Base-Backbone interact. energy: 0.147 local terms energy: -158.981435 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -224.154873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154873 (E_RNA) where: Base-Base interactions energy: -108.191 where: short stacking energy: -70.903 Base-Backbone interact. energy: 3.726 local terms energy: -119.690293 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 0.146 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -279.728608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.728608 (E_RNA) where: Base-Base interactions energy: -149.420 where: short stacking energy: -76.860 Base-Backbone interact. energy: -1.630 local terms energy: -128.678038 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -687.878717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.878717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.878717 (E_RNA) where: Base-Base interactions energy: -486.610 where: short stacking energy: -197.065 Base-Backbone interact. energy: -1.772 local terms energy: -199.496787 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -724.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.754748 (E_RNA) where: Base-Base interactions energy: -523.496 where: short stacking energy: -224.621 Base-Backbone interact. energy: -0.334 local terms energy: -200.924956 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -650.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.500783 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.131 local terms energy: -175.949918 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -648.005144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.005144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.005144 (E_RNA) where: Base-Base interactions energy: -459.539 where: short stacking energy: -203.580 Base-Backbone interact. energy: -0.721 local terms energy: -187.745420 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -604.743396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743396 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -175.998 Base-Backbone interact. energy: 0.274 local terms energy: -175.873308 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -511.291648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.291648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.291648 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -145.877 Base-Backbone interact. energy: 2.086 local terms energy: -168.290478 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.834 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -529.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135326 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.789 local terms energy: -157.361547 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -35.634 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: 212 Temperature: 1.250000 Total energy: -430.660176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.660176 (E_RNA) where: Base-Base interactions energy: -282.332 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.662 local terms energy: -147.665807 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -293.311728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.311728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.311728 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -89.537 Base-Backbone interact. energy: 2.403 local terms energy: -142.232743 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -170.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.869557 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -56.410 Base-Backbone interact. energy: 0.293 local terms energy: -114.436201 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.767 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -702.160033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.160033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.160033 (E_RNA) where: Base-Base interactions energy: -508.163 where: short stacking energy: -202.499 Base-Backbone interact. energy: -1.068 local terms energy: -192.928746 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -725.045504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.045504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.045504 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.642 local terms energy: -213.199767 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -668.538744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.538744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.538744 (E_RNA) where: Base-Base interactions energy: -475.839 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.843 local terms energy: -191.855768 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -618.330493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.330493 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -184.188 Base-Backbone interact. energy: 0.485 local terms energy: -190.864795 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -625.978909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.978909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.978909 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -185.929 Base-Backbone interact. energy: 0.153 local terms energy: -188.095185 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -538.746193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746193 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -153.391 Base-Backbone interact. energy: -1.166 local terms energy: -173.193230 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -518.489264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.489264 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -156.330 Base-Backbone interact. energy: -1.901 local terms energy: -156.712038 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -466.696145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.696145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.696145 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.466 local terms energy: -164.024174 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -297.119569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.119569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.119569 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -107.051 Base-Backbone interact. energy: 2.779 local terms energy: -108.640711 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.078 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: 213 Temperature: 1.350000 Total energy: -182.736163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.736163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.736163 (E_RNA) where: Base-Base interactions energy: -96.753 where: short stacking energy: -49.573 Base-Backbone interact. energy: 1.096 local terms energy: -87.078763 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 9.087 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -712.954687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.954687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.954687 (E_RNA) where: Base-Base interactions energy: -502.150 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.220 local terms energy: -210.584213 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -27.347 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -733.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.179175 (E_RNA) where: Base-Base interactions energy: -513.909 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.273 local terms energy: -218.997396 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -668.536554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.536554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.536554 (E_RNA) where: Base-Base interactions energy: -473.690 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.731 local terms energy: -194.115544 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -634.304096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.304096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304096 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -191.058 Base-Backbone interact. energy: 0.407 local terms energy: -188.914049 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -21.363 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -591.018809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018809 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -184.312 Base-Backbone interact. energy: 1.316 local terms energy: -172.103935 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -548.277020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277020 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.442 local terms energy: -178.072880 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -471.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.458746 (E_RNA) where: Base-Base interactions energy: -298.945 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.102 local terms energy: -172.411411 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -471.323083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323083 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -144.419 Base-Backbone interact. energy: -1.862 local terms energy: -139.681647 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -283.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638674 (E_RNA) where: Base-Base interactions energy: -162.391 where: short stacking energy: -91.269 Base-Backbone interact. energy: -0.432 local terms energy: -120.815830 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -173.271651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.271651 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.553 local terms energy: -85.754562 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -2.214 tors. eta vs tors. theta energy: 1.611 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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -704.601443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.601443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.601443 (E_RNA) where: Base-Base interactions energy: -506.866 where: short stacking energy: -207.081 Base-Backbone interact. energy: -0.435 local terms energy: -197.300335 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -718.004791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.004791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.004791 (E_RNA) where: Base-Base interactions energy: -507.831 where: short stacking energy: -218.092 Base-Backbone interact. energy: -0.514 local terms energy: -209.659569 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -63.657 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -678.013803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.013803 (E_RNA) where: Base-Base interactions energy: -484.084 where: short stacking energy: -188.735 Base-Backbone interact. energy: 0.601 local terms energy: -194.531079 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -25.290 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -617.607799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.607799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.607799 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -182.036 Base-Backbone interact. energy: -0.715 local terms energy: -186.533871 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -607.670969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670969 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -187.425 Base-Backbone interact. energy: -1.122 local terms energy: -178.543976 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.769 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -559.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276356 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -153.552 Base-Backbone interact. energy: 2.611 local terms energy: -183.147122 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -479.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209347 (E_RNA) where: Base-Base interactions energy: -315.029 where: short stacking energy: -134.968 Base-Backbone interact. energy: -1.543 local terms energy: -162.637265 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -34.672 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -451.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.273811 (E_RNA) where: Base-Base interactions energy: -308.333 where: short stacking energy: -135.651 Base-Backbone interact. energy: -2.152 local terms energy: -140.789166 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -286.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.704001 (E_RNA) where: Base-Base interactions energy: -169.310 where: short stacking energy: -109.145 Base-Backbone interact. energy: 0.367 local terms energy: -117.760789 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -181.152075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.152075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.152075 (E_RNA) where: Base-Base interactions energy: -84.613 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.145 local terms energy: -96.394339 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -717.895492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.895492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.895492 (E_RNA) where: Base-Base interactions energy: -513.160 where: short stacking energy: -220.352 Base-Backbone interact. energy: -1.445 local terms energy: -203.291358 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -60.411 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -677.876891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.876891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.876891 (E_RNA) where: Base-Base interactions energy: -467.154 where: short stacking energy: -198.377 Base-Backbone interact. energy: -1.086 local terms energy: -209.637095 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -624.282475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.282475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282475 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.832 local terms energy: -195.152119 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -29.041 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -645.844049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.844049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.844049 (E_RNA) where: Base-Base interactions energy: -452.586 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.621 local terms energy: -192.637253 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -561.051530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051530 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -163.255 Base-Backbone interact. energy: 2.197 local terms energy: -159.439231 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -582.754933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754933 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -185.004 Base-Backbone interact. energy: -0.773 local terms energy: -172.767145 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -505.263622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263622 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -138.454 Base-Backbone interact. energy: -1.302 local terms energy: -160.790924 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -440.182411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.182411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.182411 (E_RNA) where: Base-Base interactions energy: -296.641 where: short stacking energy: -134.330 Base-Backbone interact. energy: 0.082 local terms energy: -143.624158 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -279.031159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.031159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.031159 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.001 local terms energy: -129.719072 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -185.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.685967 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -60.035 Base-Backbone interact. energy: 0.909 local terms energy: -117.938252 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -732.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.717178 (E_RNA) where: Base-Base interactions energy: -523.650 where: short stacking energy: -222.924 Base-Backbone interact. energy: -0.394 local terms energy: -208.673767 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -63.126 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -680.016488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.016488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.016488 (E_RNA) where: Base-Base interactions energy: -480.815 where: short stacking energy: -203.890 Base-Backbone interact. energy: -0.594 local terms energy: -198.607920 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -633.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.018152 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -187.503 Base-Backbone interact. energy: -1.111 local terms energy: -192.539827 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -658.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818289 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.671 local terms energy: -183.180804 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -558.818344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818344 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.991 local terms energy: -168.313377 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -595.392336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392336 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -190.907 Base-Backbone interact. energy: -1.553 local terms energy: -185.142153 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -533.126634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126634 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -166.240 Base-Backbone interact. energy: 0.220 local terms energy: -162.800511 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -502.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275019 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -141.976 Base-Backbone interact. energy: 1.917 local terms energy: -158.383391 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -265.483104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.483104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.483104 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.336 local terms energy: -112.563016 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -9.454 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -179.160392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.160392 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -66.933 Base-Backbone interact. energy: 0.510 local terms energy: -112.736942 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -732.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.742083 (E_RNA) where: Base-Base interactions energy: -504.673 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.934 local terms energy: -227.134402 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -690.277321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.277321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.277321 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -203.835 Base-Backbone interact. energy: -0.494 local terms energy: -195.160004 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -56.971 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -673.606607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.606607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.606607 (E_RNA) where: Base-Base interactions energy: -485.727 where: short stacking energy: -203.055 Base-Backbone interact. energy: -0.944 local terms energy: -186.935584 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -23.965 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -637.648361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.648361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.648361 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.315 local terms energy: -207.721679 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -548.657621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657621 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -162.260 Base-Backbone interact. energy: 0.368 local terms energy: -159.824523 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -586.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232413 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.410 local terms energy: -185.495786 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -530.026063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026063 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -155.826 Base-Backbone interact. energy: -1.308 local terms energy: -162.994703 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -487.777539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.777539 (E_RNA) where: Base-Base interactions energy: -325.785 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.709 local terms energy: -161.283848 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -30.798 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -233.171286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.171286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.171286 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -58.975 Base-Backbone interact. energy: -1.513 local terms energy: -128.465489 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -273.134260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.134260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.134260 (E_RNA) where: Base-Base interactions energy: -149.494 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.750 local terms energy: -122.889543 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -739.445789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.445789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.445789 (E_RNA) where: Base-Base interactions energy: -525.265 where: short stacking energy: -235.467 Base-Backbone interact. energy: -0.011 local terms energy: -214.169558 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -64.226 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -687.007492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.007492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.007492 (E_RNA) where: Base-Base interactions energy: -482.162 where: short stacking energy: -202.616 Base-Backbone interact. energy: -0.239 local terms energy: -204.605847 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -53.605 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -679.164880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.164880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.164880 (E_RNA) where: Base-Base interactions energy: -477.516 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.203 local terms energy: -201.445853 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -62.024 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -620.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.504114 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -180.795 Base-Backbone interact. energy: 0.404 local terms energy: -179.142399 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -560.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791469 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.215 local terms energy: -162.329114 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -609.729188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.729188 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.268 local terms energy: -185.922502 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -562.664299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664299 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -171.905 Base-Backbone interact. energy: -1.227 local terms energy: -154.599431 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -44.537 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -429.933762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.933762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.933762 (E_RNA) where: Base-Base interactions energy: -280.970 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.883 local terms energy: -148.080612 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -240.498369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.498369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.498369 (E_RNA) where: Base-Base interactions energy: -112.184 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.442 local terms energy: -127.872714 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -263.756925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756925 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.404 local terms energy: -110.867854 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -727.035346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.035346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.035346 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -231.524 Base-Backbone interact. energy: 3.048 local terms energy: -207.698825 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -677.970020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.970020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.970020 (E_RNA) where: Base-Base interactions energy: -473.294 where: short stacking energy: -188.383 Base-Backbone interact. energy: -0.387 local terms energy: -204.289042 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -53.348 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -676.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.257919 (E_RNA) where: Base-Base interactions energy: -478.380 where: short stacking energy: -198.425 Base-Backbone interact. energy: -0.345 local terms energy: -197.532637 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -622.543323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.543323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543323 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -186.568 Base-Backbone interact. energy: 1.061 local terms energy: -191.612178 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -601.949398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949398 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -166.106 Base-Backbone interact. energy: 0.172 local terms energy: -184.242821 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -527.599732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599732 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.206 local terms energy: -154.877711 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -619.375128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.375128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.375128 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -179.945 Base-Backbone interact. energy: -0.533 local terms energy: -173.264984 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -431.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674971 (E_RNA) where: Base-Base interactions energy: -299.836 where: short stacking energy: -141.150 Base-Backbone interact. energy: -1.107 local terms energy: -130.732431 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -264.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429882 (E_RNA) where: Base-Base interactions energy: -159.660 where: short stacking energy: -77.668 Base-Backbone interact. energy: -2.281 local terms energy: -102.489028 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -0.755 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -221.879739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.879739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.879739 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -70.026 Base-Backbone interact. energy: 0.032 local terms energy: -113.999886 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -731.783243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.783243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.783243 (E_RNA) where: Base-Base interactions energy: -523.289 where: short stacking energy: -227.083 Base-Backbone interact. energy: -1.964 local terms energy: -206.530539 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -683.227595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.227595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.227595 (E_RNA) where: Base-Base interactions energy: -484.576 where: short stacking energy: -207.984 Base-Backbone interact. energy: -0.435 local terms energy: -198.216879 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -668.995722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.995722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.995722 (E_RNA) where: Base-Base interactions energy: -478.602 where: short stacking energy: -188.404 Base-Backbone interact. energy: -0.682 local terms energy: -189.712285 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -633.222806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.222806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.222806 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -200.979 Base-Backbone interact. energy: -0.554 local terms energy: -193.025160 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -56.711 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -593.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356701 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -175.067 Base-Backbone interact. energy: -1.140 local terms energy: -176.334408 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -610.671437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.671437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.671437 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -174.959 Base-Backbone interact. energy: -1.430 local terms energy: -186.185696 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -509.772429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.772429 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -142.984 Base-Backbone interact. energy: -1.493 local terms energy: -144.238156 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -36.165 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -450.302778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.302778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.302778 (E_RNA) where: Base-Base interactions energy: -295.421 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.103 local terms energy: -154.778458 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -40.018 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -284.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.092474 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -86.484 Base-Backbone interact. energy: -1.707 local terms energy: -139.696249 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -226.576529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.576529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.576529 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.244 local terms energy: -106.502883 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -731.601965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.601965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.601965 (E_RNA) where: Base-Base interactions energy: -527.929 where: short stacking energy: -226.597 Base-Backbone interact. energy: -0.002 local terms energy: -203.671077 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -65.587 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -679.135439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.135439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.135439 (E_RNA) where: Base-Base interactions energy: -480.137 where: short stacking energy: -200.906 Base-Backbone interact. energy: -0.761 local terms energy: -198.236948 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -662.949433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.949433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.949433 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -191.290 Base-Backbone interact. energy: -2.121 local terms energy: -187.491941 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -49.545 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -643.390133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.390133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.390133 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.102 local terms energy: -197.182242 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -623.621188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.621188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621188 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -191.092 Base-Backbone interact. energy: -0.041 local terms energy: -183.695358 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -608.615121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615121 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -181.604 Base-Backbone interact. energy: -0.471 local terms energy: -181.489857 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -539.805717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805717 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -154.266 Base-Backbone interact. energy: -2.173 local terms energy: -159.367202 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -483.209489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.209489 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.340 local terms energy: -144.105880 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -210.797242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.797242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.797242 (E_RNA) where: Base-Base interactions energy: -95.853 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.690 local terms energy: -114.253810 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -263.571522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571522 (E_RNA) where: Base-Base interactions energy: -149.974 where: short stacking energy: -84.575 Base-Backbone interact. energy: 3.892 local terms energy: -117.489487 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -733.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.203237 (E_RNA) where: Base-Base interactions energy: -519.265 where: short stacking energy: -226.425 Base-Backbone interact. energy: -0.479 local terms energy: -213.458414 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -678.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.908998 (E_RNA) where: Base-Base interactions energy: -468.039 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.025 local terms energy: -210.845764 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -59.113 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -662.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.606874 (E_RNA) where: Base-Base interactions energy: -472.146 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.630 local terms energy: -189.830984 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -634.630759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.630759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.630759 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -187.874 Base-Backbone interact. energy: 1.447 local terms energy: -193.997853 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -614.395942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395942 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -176.946 Base-Backbone interact. energy: -0.714 local terms energy: -176.435011 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -608.910152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910152 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -180.924 Base-Backbone interact. energy: -0.622 local terms energy: -174.363894 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -529.727811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727811 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.633 local terms energy: -150.194980 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -496.690813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690813 (E_RNA) where: Base-Base interactions energy: -334.896 where: short stacking energy: -145.549 Base-Backbone interact. energy: 0.348 local terms energy: -162.142885 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -178.675362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675362 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.798 local terms energy: -111.972202 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -3.612 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -287.783585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.783585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.783585 (E_RNA) where: Base-Base interactions energy: -172.185 where: short stacking energy: -71.981 Base-Backbone interact. energy: 1.470 local terms energy: -117.068440 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -696.828313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.828313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.828313 (E_RNA) where: Base-Base interactions energy: -487.631 where: short stacking energy: -207.420 Base-Backbone interact. energy: -0.051 local terms energy: -209.146338 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -727.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.433764 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -214.486 Base-Backbone interact. energy: -1.322 local terms energy: -214.531709 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -660.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.700601 (E_RNA) where: Base-Base interactions energy: -457.953 where: short stacking energy: -194.264 Base-Backbone interact. energy: -0.039 local terms energy: -202.708919 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -623.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608663 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -192.195 Base-Backbone interact. energy: 0.797 local terms energy: -179.694318 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -43.971 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -642.365807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.365807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.365807 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -191.925 Base-Backbone interact. energy: -1.155 local terms energy: -195.962699 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -614.285139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.285139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.285139 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -187.751 Base-Backbone interact. energy: 1.498 local terms energy: -178.278697 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -521.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918971 (E_RNA) where: Base-Base interactions energy: -362.297 where: short stacking energy: -157.713 Base-Backbone interact. energy: -1.541 local terms energy: -158.081467 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -473.002825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.002825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.002825 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.475 local terms energy: -140.444772 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -23.104 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -281.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.642785 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.115 local terms energy: -132.824840 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -18.267 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -197.835152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.835152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.835152 (E_RNA) where: Base-Base interactions energy: -90.863 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.899 local terms energy: -106.073630 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -680.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.144731 (E_RNA) where: Base-Base interactions energy: -484.765 where: short stacking energy: -200.895 Base-Backbone interact. energy: -1.178 local terms energy: -194.201426 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -53.883 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: 225 Temperature: 0.950000 Total energy: -726.916210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.916210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.916210 (E_RNA) where: Base-Base interactions energy: -510.887 where: short stacking energy: -215.617 Base-Backbone interact. energy: -0.336 local terms energy: -215.693517 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -675.109103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.109103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.109103 (E_RNA) where: Base-Base interactions energy: -477.288 where: short stacking energy: -197.468 Base-Backbone interact. energy: -0.409 local terms energy: -197.412133 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -618.329678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.329678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.329678 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.532 local terms energy: -189.873629 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -636.651414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.651414 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.379 local terms energy: -187.663968 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -527.701032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701032 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -165.572 Base-Backbone interact. energy: 0.466 local terms energy: -171.524677 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -37.986 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -602.907323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907323 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -191.321 Base-Backbone interact. energy: -0.535 local terms energy: -172.748245 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -476.619332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.619332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619332 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -136.630 Base-Backbone interact. energy: -1.355 local terms energy: -154.022505 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -278.429837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.429837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.429837 (E_RNA) where: Base-Base interactions energy: -167.093 where: short stacking energy: -82.767 Base-Backbone interact. energy: -1.740 local terms energy: -109.596535 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -9.396 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -184.436354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.436354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.436354 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.515 local terms energy: -111.979117 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: 4.687 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -731.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.878774 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -225.093 Base-Backbone interact. energy: -1.638 local terms energy: -212.851768 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -667.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.517600 (E_RNA) where: Base-Base interactions energy: -474.604 where: short stacking energy: -199.460 Base-Backbone interact. energy: -0.261 local terms energy: -192.652521 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.484 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -670.584309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.584309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.584309 (E_RNA) where: Base-Base interactions energy: -477.939 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.614 local terms energy: -192.031456 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -611.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908739 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.514 local terms energy: -167.559481 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.577 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: 226 Temperature: 1.100000 Total energy: -643.829359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.829359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.829359 (E_RNA) where: Base-Base interactions energy: -461.010 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.192 local terms energy: -182.626805 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -534.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309888 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -151.648 Base-Backbone interact. energy: 0.395 local terms energy: -159.297696 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -540.468040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.468040 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.064 local terms energy: -171.463486 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -480.640335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.640335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640335 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -134.554 Base-Backbone interact. energy: 1.009 local terms energy: -160.524393 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -256.118323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.118323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.118323 (E_RNA) where: Base-Base interactions energy: -128.408 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.717 local terms energy: -126.993230 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -191.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346252 (E_RNA) where: Base-Base interactions energy: -94.674 where: short stacking energy: -54.023 Base-Backbone interact. energy: -0.709 local terms energy: -95.963709 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: 6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -740.515984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.515984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.515984 (E_RNA) where: Base-Base interactions energy: -519.716 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.775 local terms energy: -220.024695 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -66.069 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -673.581193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.581193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.581193 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -193.275 Base-Backbone interact. energy: -0.861 local terms energy: -195.364853 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -662.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.523777 (E_RNA) where: Base-Base interactions energy: -477.039 where: short stacking energy: -197.339 Base-Backbone interact. energy: -0.267 local terms energy: -185.218090 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -51.120 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: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -643.042256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.042256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.042256 (E_RNA) where: Base-Base interactions energy: -450.429 where: short stacking energy: -183.679 Base-Backbone interact. energy: -1.123 local terms energy: -191.490160 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -45.571 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -599.810645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810645 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -181.947 Base-Backbone interact. energy: -1.283 local terms energy: -184.845091 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -27.860 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -557.096224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096224 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.248 local terms energy: -159.938653 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -534.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045352 (E_RNA) where: Base-Base interactions energy: -369.215 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.485 local terms energy: -164.345501 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -294.860036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.860036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.860036 (E_RNA) where: Base-Base interactions energy: -162.780 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.236 local terms energy: -131.843911 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -408.607527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.607527 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -120.006 Base-Backbone interact. energy: 0.040 local terms energy: -128.113300 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -168.622611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.622611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.622611 (E_RNA) where: Base-Base interactions energy: -65.221 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.483 local terms energy: -102.918347 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -6.327 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -725.318249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.318249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.318249 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -219.459 Base-Backbone interact. energy: -0.214 local terms energy: -219.815426 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -66.130 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -683.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.909203 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -202.823 Base-Backbone interact. energy: -0.684 local terms energy: -204.226600 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -666.959052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.959052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.959052 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.708 local terms energy: -192.589801 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -664.570208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.570208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.570208 (E_RNA) where: Base-Base interactions energy: -470.884 where: short stacking energy: -191.317 Base-Backbone interact. energy: -0.142 local terms energy: -193.544646 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -619.671114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.671114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.671114 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -189.197 Base-Backbone interact. energy: -1.470 local terms energy: -191.750115 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.474 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -601.335648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335648 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.171 local terms energy: -182.007349 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -556.492430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492430 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -176.022 Base-Backbone interact. energy: -1.353 local terms energy: -177.281379 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -52.355 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -335.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.450723 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -102.371 Base-Backbone interact. energy: 1.465 local terms energy: -127.166045 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -377.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424381 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.411 local terms energy: -129.872236 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -182.284569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.284569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.284569 (E_RNA) where: Base-Base interactions energy: -60.434 where: short stacking energy: -60.434 Base-Backbone interact. energy: -0.187 local terms energy: -121.664199 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -4.896 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -723.028121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.028121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.028121 (E_RNA) where: Base-Base interactions energy: -515.695 where: short stacking energy: -223.486 Base-Backbone interact. energy: -1.518 local terms energy: -205.815677 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -679.934560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.934560 (E_RNA) where: Base-Base interactions energy: -485.015 where: short stacking energy: -208.692 Base-Backbone interact. energy: -0.167 local terms energy: -194.752639 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -58.807 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -671.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.257800 (E_RNA) where: Base-Base interactions energy: -478.691 where: short stacking energy: -204.517 Base-Backbone interact. energy: -0.328 local terms energy: -192.238621 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.491 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -664.123002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.123002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.123002 (E_RNA) where: Base-Base interactions energy: -483.102 where: short stacking energy: -213.532 Base-Backbone interact. energy: -1.132 local terms energy: -179.889301 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -56.553 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -618.254122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.254122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.254122 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.637 local terms energy: -180.724586 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -584.873651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873651 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -167.247 Base-Backbone interact. energy: -1.224 local terms energy: -172.848746 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -46.086 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -538.622615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622615 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.442 local terms energy: -174.074214 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -401.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133357 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -107.706 Base-Backbone interact. energy: -1.244 local terms energy: -142.545104 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -317.441812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.441812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441812 (E_RNA) where: Base-Base interactions energy: -187.176 where: short stacking energy: -88.744 Base-Backbone interact. energy: -0.293 local terms energy: -129.972838 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -192.554034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.554034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.554034 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -40.416 Base-Backbone interact. energy: 1.096 local terms energy: -123.580875 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -726.542402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.542402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.542402 (E_RNA) where: Base-Base interactions energy: -505.603 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.205 local terms energy: -220.734535 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -678.411949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.411949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.411949 (E_RNA) where: Base-Base interactions energy: -477.437 where: short stacking energy: -196.585 Base-Backbone interact. energy: 0.228 local terms energy: -201.203297 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -695.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.708545 (E_RNA) where: Base-Base interactions energy: -500.168 where: short stacking energy: -217.162 Base-Backbone interact. energy: -0.078 local terms energy: -195.462150 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -645.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.597465 (E_RNA) where: Base-Base interactions energy: -475.378 where: short stacking energy: -194.225 Base-Backbone interact. energy: 1.443 local terms energy: -171.663260 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -622.566457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.566457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.566457 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -187.894 Base-Backbone interact. energy: -0.645 local terms energy: -182.293470 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.667 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: 230 Temperature: 1.150000 Total energy: -583.754230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754230 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.150 local terms energy: -184.352439 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -512.403963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403963 (E_RNA) where: Base-Base interactions energy: -352.465 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.157 local terms energy: -159.782191 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -395.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677474 (E_RNA) where: Base-Base interactions energy: -258.140 where: short stacking energy: -117.406 Base-Backbone interact. energy: -1.398 local terms energy: -136.140044 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -332.654354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.654354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.654354 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.243 local terms energy: -132.284995 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -184.052474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.052474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.052474 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.240 local terms energy: -113.693238 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: 2.401 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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -738.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943534 (E_RNA) where: Base-Base interactions energy: -524.733 where: short stacking energy: -224.865 Base-Backbone interact. energy: -1.416 local terms energy: -212.794018 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -711.107431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.107431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.107431 (E_RNA) where: Base-Base interactions energy: -504.361 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.227 local terms energy: -206.519353 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -668.585394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.585394 (E_RNA) where: Base-Base interactions energy: -472.651 where: short stacking energy: -200.555 Base-Backbone interact. energy: -0.510 local terms energy: -195.424450 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -647.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.614353 (E_RNA) where: Base-Base interactions energy: -462.992 where: short stacking energy: -188.001 Base-Backbone interact. energy: -1.426 local terms energy: -183.196515 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -609.235733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235733 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -189.254 Base-Backbone interact. energy: 1.973 local terms energy: -193.978430 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.341 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -606.175828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.175828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175828 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -179.853 Base-Backbone interact. energy: -0.586 local terms energy: -173.730133 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -47.233 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -509.345521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345521 (E_RNA) where: Base-Base interactions energy: -366.280 where: short stacking energy: -150.529 Base-Backbone interact. energy: -1.483 local terms energy: -141.583031 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -32.904 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -401.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.479864 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -133.013 Base-Backbone interact. energy: -1.027 local terms energy: -124.526006 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -321.019895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.019895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.019895 (E_RNA) where: Base-Base interactions energy: -183.668 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.318 local terms energy: -137.033326 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -13.042 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: 231 Temperature: 1.350000 Total energy: -169.969009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.969009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969009 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -48.393 Base-Backbone interact. energy: 0.777 local terms energy: -101.198237 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: 6.422 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -737.410705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.410705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.410705 (E_RNA) where: Base-Base interactions energy: -521.016 where: short stacking energy: -224.933 Base-Backbone interact. energy: -0.124 local terms energy: -216.270684 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -701.301434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.301434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.301434 (E_RNA) where: Base-Base interactions energy: -497.165 where: short stacking energy: -188.894 Base-Backbone interact. energy: -2.077 local terms energy: -202.059792 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -666.276391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.276391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.276391 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -192.559 Base-Backbone interact. energy: -0.150 local terms energy: -197.282864 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -648.353168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.353168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.353168 (E_RNA) where: Base-Base interactions energy: -468.102 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.183 local terms energy: -180.068221 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -620.045212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.045212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.045212 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -188.774 Base-Backbone interact. energy: -0.363 local terms energy: -180.523615 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -26.347 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -580.900690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900690 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.176 local terms energy: -176.370639 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -553.371770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371770 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -167.973 Base-Backbone interact. energy: 0.512 local terms energy: -177.364170 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -407.827940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.827940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.827940 (E_RNA) where: Base-Base interactions energy: -273.214 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.580 local terms energy: -134.033880 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -291.634121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.634121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634121 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -89.589 Base-Backbone interact. energy: 2.370 local terms energy: -133.670887 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -180.693606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.693606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.693606 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -50.570 Base-Backbone interact. energy: 0.476 local terms energy: -108.591603 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: 3.188 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -734.321487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.321487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.321487 (E_RNA) where: Base-Base interactions energy: -529.524 where: short stacking energy: -221.219 Base-Backbone interact. energy: -1.896 local terms energy: -202.901052 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -704.907333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.907333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.907333 (E_RNA) where: Base-Base interactions energy: -512.934 where: short stacking energy: -199.396 Base-Backbone interact. energy: -0.365 local terms energy: -191.607960 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -680.883950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.883950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.883950 (E_RNA) where: Base-Base interactions energy: -478.606 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.440 local terms energy: -201.838661 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -617.557526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.557526 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -189.797 Base-Backbone interact. energy: 0.273 local terms energy: -183.300871 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -637.782697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.782697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.782697 (E_RNA) where: Base-Base interactions energy: -462.058 where: short stacking energy: -189.965 Base-Backbone interact. energy: -0.481 local terms energy: -175.244035 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -605.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056175 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -187.245 Base-Backbone interact. energy: -0.375 local terms energy: -176.432523 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -19.107 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -550.355129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355129 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -162.712 Base-Backbone interact. energy: 1.716 local terms energy: -165.299197 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -47.470 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -451.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116015 (E_RNA) where: Base-Base interactions energy: -303.483 where: short stacking energy: -145.099 Base-Backbone interact. energy: 1.365 local terms energy: -148.997377 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -36.553 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -304.658048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.658048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.658048 (E_RNA) where: Base-Base interactions energy: -184.065 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.124 local terms energy: -120.468580 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -169.361234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.361234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.361234 (E_RNA) where: Base-Base interactions energy: -51.901 where: short stacking energy: -45.033 Base-Backbone interact. energy: -2.050 local terms energy: -115.409831 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -726.836909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.836909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.836909 (E_RNA) where: Base-Base interactions energy: -510.303 where: short stacking energy: -215.029 Base-Backbone interact. energy: 2.006 local terms energy: -218.540213 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -28.410 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -723.184596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.184596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.184596 (E_RNA) where: Base-Base interactions energy: -512.268 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.843 local terms energy: -210.073946 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -60.485 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -668.860593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.860593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.860593 (E_RNA) where: Base-Base interactions energy: -476.433 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.623 local terms energy: -191.804800 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -624.943500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.943500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.943500 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.334 local terms energy: -175.392412 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -636.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.997348 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -186.542 Base-Backbone interact. energy: -2.397 local terms energy: -184.964962 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -589.761782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761782 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -183.344 Base-Backbone interact. energy: -1.097 local terms energy: -170.629377 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -539.148197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.148197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148197 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.754 local terms energy: -168.555033 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -27.016 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -433.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.233359 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -113.189 Base-Backbone interact. energy: -1.562 local terms energy: -162.681403 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -29.678 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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -313.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136867 (E_RNA) where: Base-Base interactions energy: -174.802 where: short stacking energy: -101.053 Base-Backbone interact. energy: 0.416 local terms energy: -138.750524 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -174.431857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.431857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.431857 (E_RNA) where: Base-Base interactions energy: -69.908 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.403 local terms energy: -104.120931 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -725.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.908881 (E_RNA) where: Base-Base interactions energy: -523.289 where: short stacking energy: -214.258 Base-Backbone interact. energy: -0.017 local terms energy: -202.603333 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -713.036141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.036141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.036141 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -211.202 Base-Backbone interact. energy: -0.780 local terms energy: -207.984354 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -674.238035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.238035 (E_RNA) where: Base-Base interactions energy: -470.994 where: short stacking energy: -202.983 Base-Backbone interact. energy: 0.314 local terms energy: -203.557789 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -641.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.787871 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -200.592 Base-Backbone interact. energy: -0.381 local terms energy: -186.391960 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -631.625058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.625058 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -188.100 Base-Backbone interact. energy: -0.540 local terms energy: -183.411674 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.281 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: 235 Temperature: 1.150000 Total energy: -582.011344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011344 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -177.276 Base-Backbone interact. energy: -0.987 local terms energy: -172.631466 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -28.187 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -529.368186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368186 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.227 local terms energy: -169.216795 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -30.985 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -430.957263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.957263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.957263 (E_RNA) where: Base-Base interactions energy: -295.161 where: short stacking energy: -120.680 Base-Backbone interact. energy: 0.358 local terms energy: -136.153891 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -291.251483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.251483 (E_RNA) where: Base-Base interactions energy: -172.622 where: short stacking energy: -82.125 Base-Backbone interact. energy: 1.112 local terms energy: -119.740827 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -179.362869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.362869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.362869 (E_RNA) where: Base-Base interactions energy: -82.251 where: short stacking energy: -70.562 Base-Backbone interact. energy: 3.919 local terms energy: -101.030850 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -720.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.189045 (E_RNA) where: Base-Base interactions energy: -514.813 where: short stacking energy: -217.554 Base-Backbone interact. energy: -1.118 local terms energy: -204.258379 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -719.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.273634 (E_RNA) where: Base-Base interactions energy: -499.518 where: short stacking energy: -207.226 Base-Backbone interact. energy: -1.328 local terms energy: -218.427362 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -662.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.170060 (E_RNA) where: Base-Base interactions energy: -462.250 where: short stacking energy: -197.581 Base-Backbone interact. energy: 0.008 local terms energy: -199.928806 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -28.935 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -620.285727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.285727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.285727 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.953 local terms energy: -187.091250 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -51.816 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -617.498228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498228 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -189.289 Base-Backbone interact. energy: -1.966 local terms energy: -182.938354 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -558.100915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100915 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.514 local terms energy: -167.039254 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -37.980 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -527.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398527 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -152.451 Base-Backbone interact. energy: 0.586 local terms energy: -158.403103 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -451.865245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.865245 (E_RNA) where: Base-Base interactions energy: -304.216 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.387 local terms energy: -146.261633 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -286.300380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.300380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.300380 (E_RNA) where: Base-Base interactions energy: -160.373 where: short stacking energy: -87.229 Base-Backbone interact. energy: -1.076 local terms energy: -124.850841 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -176.344651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.344651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.344651 (E_RNA) where: Base-Base interactions energy: -73.057 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.383 local terms energy: -102.904588 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -0.445 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -717.783469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.783469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.783469 (E_RNA) where: Base-Base interactions energy: -514.934 where: short stacking energy: -209.684 Base-Backbone interact. energy: -1.211 local terms energy: -201.638224 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -722.287408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.287408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.287408 (E_RNA) where: Base-Base interactions energy: -518.022 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.424 local terms energy: -203.841734 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -670.278237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.278237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.278237 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -191.711 Base-Backbone interact. energy: -0.529 local terms energy: -199.849678 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -655.115063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.115063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.115063 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -185.131 Base-Backbone interact. energy: -0.068 local terms energy: -198.903251 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -621.543559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.543559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.543559 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -180.154 Base-Backbone interact. energy: -0.338 local terms energy: -186.242169 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -544.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269932 (E_RNA) where: Base-Base interactions energy: -374.045 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.659 local terms energy: -169.565949 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.452940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452940 (E_RNA) where: Base-Base interactions energy: -356.657 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.440 local terms energy: -165.355722 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -438.382281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.382281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.382281 (E_RNA) where: Base-Base interactions energy: -276.495 where: short stacking energy: -136.120 Base-Backbone interact. energy: -1.325 local terms energy: -160.562581 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -278.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.185727 (E_RNA) where: Base-Base interactions energy: -169.855 where: short stacking energy: -95.294 Base-Backbone interact. energy: -2.044 local terms energy: -106.287351 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -182.379814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.379814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.379814 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.431 local terms energy: -105.503374 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -730.551516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.551516 (E_RNA) where: Base-Base interactions energy: -514.650 where: short stacking energy: -219.820 Base-Backbone interact. energy: -1.412 local terms energy: -214.489067 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -707.101913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.101913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.101913 (E_RNA) where: Base-Base interactions energy: -509.369 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.330 local terms energy: -197.402706 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -679.365939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.365939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.365939 (E_RNA) where: Base-Base interactions energy: -488.645 where: short stacking energy: -198.096 Base-Backbone interact. energy: -0.176 local terms energy: -190.544446 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -658.906139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.906139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.906139 (E_RNA) where: Base-Base interactions energy: -477.208 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.098 local terms energy: -181.599630 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -626.520476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.520476 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -181.711 Base-Backbone interact. energy: -0.598 local terms energy: -183.328036 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -528.343463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343463 (E_RNA) where: Base-Base interactions energy: -377.947 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.158 local terms energy: -150.238485 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -553.701630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701630 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.428 local terms energy: -166.591198 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -438.151902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.151902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.151902 (E_RNA) where: Base-Base interactions energy: -301.166 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.610 local terms energy: -136.376152 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -281.864723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.864723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.864723 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -89.395 Base-Backbone interact. energy: -1.060 local terms energy: -122.170688 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -181.682641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.682641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.682641 (E_RNA) where: Base-Base interactions energy: -71.630 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.355 local terms energy: -109.698086 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -741.138251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.138251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.138251 (E_RNA) where: Base-Base interactions energy: -540.467 where: short stacking energy: -226.968 Base-Backbone interact. energy: -1.473 local terms energy: -199.198939 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -62.494 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -707.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.298752 (E_RNA) where: Base-Base interactions energy: -495.843 where: short stacking energy: -203.140 Base-Backbone interact. energy: -2.025 local terms energy: -209.430500 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -665.946588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.946588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.946588 (E_RNA) where: Base-Base interactions energy: -496.186 where: short stacking energy: -204.405 Base-Backbone interact. energy: 0.239 local terms energy: -170.000298 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -659.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.423381 (E_RNA) where: Base-Base interactions energy: -479.656 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.201 local terms energy: -179.566909 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -610.782468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782468 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -188.031 Base-Backbone interact. energy: -1.123 local terms energy: -184.094561 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -46.236 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: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -553.064361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064361 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -163.805 Base-Backbone interact. energy: -1.165 local terms energy: -155.201049 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -527.934801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934801 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.121 local terms energy: -150.802483 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -429.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147079 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -126.903 Base-Backbone interact. energy: 0.836 local terms energy: -156.180023 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -340.000913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.000913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.000913 (E_RNA) where: Base-Base interactions energy: -211.505 where: short stacking energy: -109.344 Base-Backbone interact. energy: -1.205 local terms energy: -127.291012 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -19.033 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: 239 Temperature: 1.350000 Total energy: -217.321825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.321825 (E_RNA) where: Base-Base interactions energy: -109.036 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.452 local terms energy: -107.833672 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -718.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.984159 (E_RNA) where: Base-Base interactions energy: -502.710 where: short stacking energy: -201.222 Base-Backbone interact. energy: -0.351 local terms energy: -215.922965 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -728.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.953716 (E_RNA) where: Base-Base interactions energy: -515.033 where: short stacking energy: -219.679 Base-Backbone interact. energy: -0.766 local terms energy: -213.154102 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -672.745870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.745870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.745870 (E_RNA) where: Base-Base interactions energy: -477.772 where: short stacking energy: -195.876 Base-Backbone interact. energy: -0.254 local terms energy: -194.719288 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -642.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.140105 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -198.343 Base-Backbone interact. energy: 0.030 local terms energy: -191.413036 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -59.685 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -613.190666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190666 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -189.627 Base-Backbone interact. energy: -1.222 local terms energy: -174.731707 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -551.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330674 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -161.095 Base-Backbone interact. energy: 0.104 local terms energy: -169.371337 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -536.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721697 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.669 local terms energy: -164.726045 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -435.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.650934 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.180 local terms energy: -148.749377 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -321.539157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.539157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.539157 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.225 local terms energy: -136.905413 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -222.351684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351684 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -71.705 Base-Backbone interact. energy: 0.975 local terms energy: -108.250449 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -731.625272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.625272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.625272 (E_RNA) where: Base-Base interactions energy: -515.159 where: short stacking energy: -217.407 Base-Backbone interact. energy: -0.462 local terms energy: -216.003715 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -715.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.493205 (E_RNA) where: Base-Base interactions energy: -508.404 where: short stacking energy: -217.347 Base-Backbone interact. energy: -0.599 local terms energy: -206.490777 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -673.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.681686 (E_RNA) where: Base-Base interactions energy: -474.131 where: short stacking energy: -199.471 Base-Backbone interact. energy: -0.089 local terms energy: -199.461026 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -58.169 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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -639.385025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.385025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.385025 (E_RNA) where: Base-Base interactions energy: -464.749 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.886 local terms energy: -173.750466 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.718 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: 241 Temperature: 1.100000 Total energy: -631.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.509170 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -189.586 Base-Backbone interact. energy: -1.926 local terms energy: -183.354936 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -28.720 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -540.007703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.007703 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -147.197 Base-Backbone interact. energy: -1.217 local terms energy: -167.140743 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -41.253 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: 241 Temperature: 1.200000 Total energy: -530.605590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605590 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.073 local terms energy: -154.801199 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -445.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.807128 (E_RNA) where: Base-Base interactions energy: -310.737 where: short stacking energy: -132.002 Base-Backbone interact. energy: -1.220 local terms energy: -133.850506 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -321.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.669860 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.386 local terms energy: -107.346465 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -198.873734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.873734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.873734 (E_RNA) where: Base-Base interactions energy: -97.614 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.524 local terms energy: -100.736263 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: 1.477 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -734.192639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.192639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.192639 (E_RNA) where: Base-Base interactions energy: -515.725 where: short stacking energy: -223.373 Base-Backbone interact. energy: -1.572 local terms energy: -216.895767 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -718.665279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.665279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.665279 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -202.774 Base-Backbone interact. energy: -1.090 local terms energy: -211.914965 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -60.668 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -685.933091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.933091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.933091 (E_RNA) where: Base-Base interactions energy: -488.599 where: short stacking energy: -209.541 Base-Backbone interact. energy: -0.264 local terms energy: -197.069481 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -631.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.299930 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -194.927 Base-Backbone interact. energy: 0.129 local terms energy: -182.559521 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -627.938700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.938700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.938700 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -184.791 Base-Backbone interact. energy: 2.449 local terms energy: -196.392543 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -530.580423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580423 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.190 local terms energy: -170.459245 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -41.045 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -454.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.132252 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.047 local terms energy: -162.485013 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -36.271 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: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -523.332491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332491 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.480 local terms energy: -155.289574 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -269.560126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.560126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.560126 (E_RNA) where: Base-Base interactions energy: -147.625 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.787 local terms energy: -121.149025 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -185.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.942943 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -42.753 Base-Backbone interact. energy: 0.715 local terms energy: -125.109238 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -732.677660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.677660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.677660 (E_RNA) where: Base-Base interactions energy: -515.460 where: short stacking energy: -221.150 Base-Backbone interact. energy: -1.148 local terms energy: -216.069214 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -686.880442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.880442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.880442 (E_RNA) where: Base-Base interactions energy: -478.308 where: short stacking energy: -201.734 Base-Backbone interact. energy: -1.294 local terms energy: -207.278537 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -714.426654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.426654 (E_RNA) where: Base-Base interactions energy: -507.874 where: short stacking energy: -201.036 Base-Backbone interact. energy: -0.988 local terms energy: -205.565581 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -630.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.084254 (E_RNA) where: Base-Base interactions energy: -457.068 where: short stacking energy: -191.489 Base-Backbone interact. energy: -0.541 local terms energy: -172.474768 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -618.546434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.546434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.546434 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -186.536 Base-Backbone interact. energy: -0.043 local terms energy: -177.992682 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -500.863651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863651 (E_RNA) where: Base-Base interactions energy: -353.942 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.171 local terms energy: -146.750553 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -521.912088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912088 (E_RNA) where: Base-Base interactions energy: -354.285 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.881 local terms energy: -166.746512 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -524.200603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200603 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.222 local terms energy: -155.030343 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -273.211321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211321 (E_RNA) where: Base-Base interactions energy: -144.934 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.412 local terms energy: -127.864641 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -5.133 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -225.894330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.894330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894330 (E_RNA) where: Base-Base interactions energy: -120.394 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.704 local terms energy: -104.796398 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -739.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.319715 (E_RNA) where: Base-Base interactions energy: -513.338 where: short stacking energy: -223.033 Base-Backbone interact. energy: -0.920 local terms energy: -225.062365 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -62.983 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -692.340057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.340057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.340057 (E_RNA) where: Base-Base interactions energy: -502.935 where: short stacking energy: -218.615 Base-Backbone interact. energy: 2.559 local terms energy: -191.963935 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -709.939585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.939585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.939585 (E_RNA) where: Base-Base interactions energy: -507.517 where: short stacking energy: -216.091 Base-Backbone interact. energy: 0.085 local terms energy: -202.508042 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -637.907901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.907901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.907901 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -189.697 Base-Backbone interact. energy: -0.649 local terms energy: -188.346079 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -54.522 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -613.623165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.623165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.623165 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.560 local terms energy: -184.424126 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -490.102109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102109 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.612 local terms energy: -157.757486 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -36.487 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -511.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146986 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.109 local terms energy: -169.791006 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -515.210549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.210549 (E_RNA) where: Base-Base interactions energy: -347.783 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.696 local terms energy: -166.731207 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -253.870553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.870553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.870553 (E_RNA) where: Base-Base interactions energy: -139.664 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.661 local terms energy: -113.545474 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -281.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898099 (E_RNA) where: Base-Base interactions energy: -165.803 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.425 local terms energy: -115.670501 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -11.189 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -734.401248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.401248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.401248 (E_RNA) where: Base-Base interactions energy: -523.946 where: short stacking energy: -232.314 Base-Backbone interact. energy: -0.665 local terms energy: -209.790288 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -717.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.635324 (E_RNA) where: Base-Base interactions energy: -523.697 where: short stacking energy: -222.927 Base-Backbone interact. energy: -1.856 local terms energy: -192.082491 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -687.944384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.944384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.944384 (E_RNA) where: Base-Base interactions energy: -493.418 where: short stacking energy: -204.476 Base-Backbone interact. energy: -0.129 local terms energy: -194.397439 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -648.199156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.199156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.199156 (E_RNA) where: Base-Base interactions energy: -458.138 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.496 local terms energy: -189.564401 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -600.905528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905528 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -179.106 Base-Backbone interact. energy: 0.630 local terms energy: -171.847956 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -500.170332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170332 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -129.024 Base-Backbone interact. energy: -2.922 local terms energy: -165.129330 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -30.481 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -544.447250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447250 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -162.751 Base-Backbone interact. energy: 0.302 local terms energy: -163.311528 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -513.043020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.043020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043020 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.303 local terms energy: -149.174604 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -249.030299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030299 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.521 local terms energy: -133.240834 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -10.721 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -268.453233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.453233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.453233 (E_RNA) where: Base-Base interactions energy: -141.616 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.594 local terms energy: -126.242902 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -4.477 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -719.863947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.863947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.863947 (E_RNA) where: Base-Base interactions energy: -510.540 where: short stacking energy: -204.854 Base-Backbone interact. energy: -1.666 local terms energy: -207.658023 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -57.472 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -724.284607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.284607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.284607 (E_RNA) where: Base-Base interactions energy: -510.652 where: short stacking energy: -220.627 Base-Backbone interact. energy: -1.307 local terms energy: -212.325776 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -659.186685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.186685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.186685 (E_RNA) where: Base-Base interactions energy: -472.500 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.529 local terms energy: -186.157446 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -45.662 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -659.843682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.843682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.843682 (E_RNA) where: Base-Base interactions energy: -474.484 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.081 local terms energy: -185.278601 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -602.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118213 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.126 local terms energy: -184.530966 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -526.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610724 (E_RNA) where: Base-Base interactions energy: -360.431 where: short stacking energy: -169.565 Base-Backbone interact. energy: 0.424 local terms energy: -166.603770 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -537.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456868 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.104 local terms energy: -177.421135 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -497.750914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.750914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750914 (E_RNA) where: Base-Base interactions energy: -347.475 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.819 local terms energy: -149.456603 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -198.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086516 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -61.369 Base-Backbone interact. energy: 0.014 local terms energy: -129.077709 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -23.430 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -231.209008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.209008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.209008 (E_RNA) where: Base-Base interactions energy: -109.868 where: short stacking energy: -73.601 Base-Backbone interact. energy: 1.448 local terms energy: -122.788552 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -9.455 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -716.345702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.345702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.345702 (E_RNA) where: Base-Base interactions energy: -513.192 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.212 local terms energy: -202.942123 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -733.066757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.066757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.066757 (E_RNA) where: Base-Base interactions energy: -516.477 where: short stacking energy: -214.757 Base-Backbone interact. energy: -1.359 local terms energy: -215.231297 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -67.576 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -646.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.645091 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -197.862 Base-Backbone interact. energy: -0.723 local terms energy: -203.292989 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -663.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.432818 (E_RNA) where: Base-Base interactions energy: -466.992 where: short stacking energy: -187.493 Base-Backbone interact. energy: -1.648 local terms energy: -194.793036 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -48.023 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -595.727304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727304 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -181.743 Base-Backbone interact. energy: 0.735 local terms energy: -185.668010 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -541.872919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872919 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.621 local terms energy: -162.049650 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -36.492 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -485.993184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.993184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.993184 (E_RNA) where: Base-Base interactions energy: -336.284 where: short stacking energy: -152.405 Base-Backbone interact. energy: 0.204 local terms energy: -149.913722 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -37.658 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: 247 Temperature: 1.250000 Total energy: -526.164684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.164684 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -165.791 Base-Backbone interact. energy: 0.708 local terms energy: -160.330074 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.229 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -190.094253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.094253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.094253 (E_RNA) where: Base-Base interactions energy: -80.331 where: short stacking energy: -42.440 Base-Backbone interact. energy: -2.299 local terms energy: -107.464127 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: 8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -237.923672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.923672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.923672 (E_RNA) where: Base-Base interactions energy: -129.315 where: short stacking energy: -76.041 Base-Backbone interact. energy: 1.737 local terms energy: -110.345420 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -733.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.391318 (E_RNA) where: Base-Base interactions energy: -516.740 where: short stacking energy: -219.658 Base-Backbone interact. energy: 0.733 local terms energy: -217.385158 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -29.956 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -703.673753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.673753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.673753 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -201.896 Base-Backbone interact. energy: -1.903 local terms energy: -195.064343 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -675.963515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.963515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.963515 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -194.059 Base-Backbone interact. energy: 0.986 local terms energy: -212.343233 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -636.257578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.257578 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -193.907 Base-Backbone interact. energy: -1.247 local terms energy: -203.040641 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -58.243 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: 248 Temperature: 1.100000 Total energy: -596.969636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969636 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.710 local terms energy: -179.746351 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -524.307479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307479 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.911 local terms energy: -148.125931 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -34.046 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -523.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382554 (E_RNA) where: Base-Base interactions energy: -349.743 where: short stacking energy: -151.420 Base-Backbone interact. energy: -2.042 local terms energy: -171.597077 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -498.312931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.312931 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.122 local terms energy: -160.676238 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -217.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832010 (E_RNA) where: Base-Base interactions energy: -116.246 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.239 local terms energy: -101.346748 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -187.746405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.746405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.746405 (E_RNA) where: Base-Base interactions energy: -80.807 where: short stacking energy: -69.617 Base-Backbone interact. energy: 0.376 local terms energy: -107.314599 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -2.668 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -730.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.560837 (E_RNA) where: Base-Base interactions energy: -528.702 where: short stacking energy: -225.062 Base-Backbone interact. energy: 0.557 local terms energy: -202.415762 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -729.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.301612 (E_RNA) where: Base-Base interactions energy: -533.258 where: short stacking energy: -219.044 Base-Backbone interact. energy: -0.289 local terms energy: -195.755202 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -57.216 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -690.113710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.113710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.113710 (E_RNA) where: Base-Base interactions energy: -488.916 where: short stacking energy: -201.794 Base-Backbone interact. energy: -1.204 local terms energy: -199.994172 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -637.126234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.126234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.126234 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -199.438 Base-Backbone interact. energy: -0.334 local terms energy: -191.164421 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -624.147464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.147464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.147464 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.100 local terms energy: -174.282052 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -556.232723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232723 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.292 local terms energy: -167.395562 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -504.828278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828278 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.510 local terms energy: -164.662365 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -534.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317711 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.836 local terms energy: -156.035018 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -179.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.669108 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -60.219 Base-Backbone interact. energy: 0.101 local terms energy: -109.550350 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -11.701 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -199.241271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241271 (E_RNA) where: Base-Base interactions energy: -93.051 where: short stacking energy: -50.976 Base-Backbone interact. energy: -2.393 local terms energy: -103.796719 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: 0.372 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -721.062941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.062941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062941 (E_RNA) where: Base-Base interactions energy: -515.140 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.314 local terms energy: -205.608666 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -716.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.874182 (E_RNA) where: Base-Base interactions energy: -514.972 where: short stacking energy: -221.173 Base-Backbone interact. energy: -0.597 local terms energy: -201.304911 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -672.178802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.178802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.178802 (E_RNA) where: Base-Base interactions energy: -473.766 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.159 local terms energy: -198.253459 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -626.494488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.494488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.494488 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -187.543 Base-Backbone interact. energy: -1.078 local terms energy: -189.599953 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -615.775788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.775788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.775788 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -186.567 Base-Backbone interact. energy: 0.874 local terms energy: -183.646844 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -49.661 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -565.910908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910908 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.028 local terms energy: -166.120147 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -543.525199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.525199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525199 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -164.152 Base-Backbone interact. energy: 0.428 local terms energy: -169.239904 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.031 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -506.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861398 (E_RNA) where: Base-Base interactions energy: -339.699 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.838 local terms energy: -166.324730 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -252.185032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.185032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185032 (E_RNA) where: Base-Base interactions energy: -138.768 where: short stacking energy: -70.542 Base-Backbone interact. energy: -2.092 local terms energy: -111.325292 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -175.095312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.095312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.095312 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -53.357 Base-Backbone interact. energy: 2.836 local terms energy: -114.535592 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -2.048 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -722.986056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.986056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.986056 (E_RNA) where: Base-Base interactions energy: -511.913 where: short stacking energy: -212.401 Base-Backbone interact. energy: -1.225 local terms energy: -209.848362 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -710.068007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.068007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.068007 (E_RNA) where: Base-Base interactions energy: -497.113 where: short stacking energy: -207.474 Base-Backbone interact. energy: -0.600 local terms energy: -212.354799 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -57.328 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -665.232602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.232602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.232602 (E_RNA) where: Base-Base interactions energy: -465.872 where: short stacking energy: -193.206 Base-Backbone interact. energy: -1.465 local terms energy: -197.895523 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -58.542 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -601.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837388 (E_RNA) where: Base-Base interactions energy: -404.450 where: short stacking energy: -182.838 Base-Backbone interact. energy: -0.488 local terms energy: -196.899545 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.082 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -640.124267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.124267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.124267 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -199.405 Base-Backbone interact. energy: -0.561 local terms energy: -195.561740 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -559.468856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468856 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -169.430 Base-Backbone interact. energy: -1.994 local terms energy: -181.880311 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -529.370714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.370714 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.978 local terms energy: -150.931619 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -489.434907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.434907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.434907 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.452 local terms energy: -157.942234 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -309.345017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.345017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345017 (E_RNA) where: Base-Base interactions energy: -174.222 where: short stacking energy: -90.034 Base-Backbone interact. energy: 1.816 local terms energy: -136.938584 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -9.306 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -173.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.337591 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.580 local terms energy: -106.286534 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: 9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -731.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.280921 (E_RNA) where: Base-Base interactions energy: -517.441 where: short stacking energy: -218.069 Base-Backbone interact. energy: -0.960 local terms energy: -212.879322 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -65.349 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -718.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.759403 (E_RNA) where: Base-Base interactions energy: -517.358 where: short stacking energy: -208.399 Base-Backbone interact. energy: -1.881 local terms energy: -199.520207 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -662.954083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.954083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954083 (E_RNA) where: Base-Base interactions energy: -473.241 where: short stacking energy: -200.000 Base-Backbone interact. energy: -0.790 local terms energy: -188.923044 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -54.284 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -602.230227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230227 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -190.621 Base-Backbone interact. energy: 0.910 local terms energy: -188.870769 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -49.245 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -631.899253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899253 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -195.755 Base-Backbone interact. energy: 0.436 local terms energy: -186.034041 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -566.392167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392167 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.393 local terms energy: -177.005146 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -558.210484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210484 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.758 local terms energy: -175.101774 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -508.852009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852009 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.169 local terms energy: -159.838550 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.966 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -261.655300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.655300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.655300 (E_RNA) where: Base-Base interactions energy: -153.821 where: short stacking energy: -67.630 Base-Backbone interact. energy: 0.125 local terms energy: -107.959459 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: 6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -176.901863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.901863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.901863 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -50.363 Base-Backbone interact. energy: -1.241 local terms energy: -113.478669 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -738.624922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.624922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.624922 (E_RNA) where: Base-Base interactions energy: -522.979 where: short stacking energy: -225.962 Base-Backbone interact. energy: -0.680 local terms energy: -214.966041 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -710.918446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.918446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.918446 (E_RNA) where: Base-Base interactions energy: -512.247 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.049 local terms energy: -198.622195 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -659.188879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.188879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.188879 (E_RNA) where: Base-Base interactions energy: -466.930 where: short stacking energy: -201.704 Base-Backbone interact. energy: -0.473 local terms energy: -191.786391 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.989 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -642.432327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.432327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.432327 (E_RNA) where: Base-Base interactions energy: -453.078 where: short stacking energy: -197.916 Base-Backbone interact. energy: -1.460 local terms energy: -187.894171 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -572.977213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977213 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.235 local terms energy: -187.169842 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -584.433989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433989 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -179.628 Base-Backbone interact. energy: -0.492 local terms energy: -174.649338 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.365 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -567.465453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465453 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.138 local terms energy: -164.889559 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.752 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -488.134621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134621 (E_RNA) where: Base-Base interactions energy: -334.152 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.705 local terms energy: -153.278008 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -314.922193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922193 (E_RNA) where: Base-Base interactions energy: -185.681 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.982 local terms energy: -128.258574 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -167.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.293170 (E_RNA) where: Base-Base interactions energy: -50.843 where: short stacking energy: -45.134 Base-Backbone interact. energy: 0.272 local terms energy: -116.722378 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -744.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.994790 (E_RNA) where: Base-Base interactions energy: -528.546 where: short stacking energy: -226.795 Base-Backbone interact. energy: -0.286 local terms energy: -216.161822 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -64.494 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -713.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.473997 (E_RNA) where: Base-Base interactions energy: -506.591 where: short stacking energy: -212.192 Base-Backbone interact. energy: 0.096 local terms energy: -206.979140 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -62.636 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -673.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.201269 (E_RNA) where: Base-Base interactions energy: -471.518 where: short stacking energy: -197.793 Base-Backbone interact. energy: -0.272 local terms energy: -201.411111 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -635.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.890140 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -186.019 Base-Backbone interact. energy: -0.093 local terms energy: -189.411291 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164483 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.339 local terms energy: -160.799407 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -49.393 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -558.660303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660303 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -167.015 Base-Backbone interact. energy: -1.343 local terms energy: -167.484229 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -503.305907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.305907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.305907 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -142.730 Base-Backbone interact. energy: -1.025 local terms energy: -169.892678 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -522.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545897 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -164.591 Base-Backbone interact. energy: 1.108 local terms energy: -160.464280 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.371 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -307.958139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.958139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.958139 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -93.603 Base-Backbone interact. energy: 1.424 local terms energy: -116.216114 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -170.101664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101664 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -58.390 Base-Backbone interact. energy: -1.129 local terms energy: -99.833569 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -736.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.344230 (E_RNA) where: Base-Base interactions energy: -524.241 where: short stacking energy: -230.302 Base-Backbone interact. energy: -0.666 local terms energy: -211.437789 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -720.295470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.295470 (E_RNA) where: Base-Base interactions energy: -512.633 where: short stacking energy: -205.608 Base-Backbone interact. energy: -1.466 local terms energy: -206.197410 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -669.396018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.396018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.396018 (E_RNA) where: Base-Base interactions energy: -479.230 where: short stacking energy: -195.133 Base-Backbone interact. energy: 1.644 local terms energy: -191.810185 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -56.970 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -634.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.596487 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -184.258 Base-Backbone interact. energy: -0.840 local terms energy: -190.232057 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -565.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905290 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.188 local terms energy: -171.821841 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -564.307026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.307026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307026 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.054 local terms energy: -167.614563 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -512.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524003 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.830 local terms energy: -147.500164 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -499.235863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235863 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.761 local terms energy: -145.814176 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -296.963789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.963789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.963789 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -79.927 Base-Backbone interact. energy: -1.208 local terms energy: -125.229794 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -172.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.548368 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -54.698 Base-Backbone interact. energy: 3.247 local terms energy: -120.930215 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -736.999702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.999702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.999702 (E_RNA) where: Base-Base interactions energy: -510.262 where: short stacking energy: -221.789 Base-Backbone interact. energy: -0.038 local terms energy: -226.699231 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -699.772802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.772802 (E_RNA) where: Base-Base interactions energy: -496.183 where: short stacking energy: -200.756 Base-Backbone interact. energy: -1.584 local terms energy: -202.005952 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -674.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.367207 (E_RNA) where: Base-Base interactions energy: -486.377 where: short stacking energy: -198.297 Base-Backbone interact. energy: -0.527 local terms energy: -187.463772 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -53.151 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -631.280477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.280477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.280477 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -193.541 Base-Backbone interact. energy: 0.553 local terms energy: -188.322839 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -54.070 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -577.161178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161178 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.805 local terms energy: -184.023288 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -55.709 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -555.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281704 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.197 local terms energy: -166.643804 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033098 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -151.648 Base-Backbone interact. energy: -1.444 local terms energy: -170.108344 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -501.254557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.254557 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -149.262 Base-Backbone interact. energy: -1.117 local terms energy: -160.008265 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -19.844 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -293.823752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.823752 (E_RNA) where: Base-Base interactions energy: -191.255 where: short stacking energy: -87.613 Base-Backbone interact. energy: -1.226 local terms energy: -101.342919 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -245.139846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.139846 (E_RNA) where: Base-Base interactions energy: -125.553 where: short stacking energy: -79.447 Base-Backbone interact. energy: 0.446 local terms energy: -120.032419 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -733.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.503238 (E_RNA) where: Base-Base interactions energy: -515.535 where: short stacking energy: -225.790 Base-Backbone interact. energy: -1.199 local terms energy: -216.768799 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -64.074 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -711.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.397283 (E_RNA) where: Base-Base interactions energy: -511.530 where: short stacking energy: -206.390 Base-Backbone interact. energy: -0.943 local terms energy: -198.924690 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -57.465 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -679.116449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.116449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.116449 (E_RNA) where: Base-Base interactions energy: -483.485 where: short stacking energy: -195.013 Base-Backbone interact. energy: -0.003 local terms energy: -195.628328 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -635.974150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.974150 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -192.091 Base-Backbone interact. energy: -0.234 local terms energy: -185.727296 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -568.031435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031435 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -165.800 Base-Backbone interact. energy: 2.188 local terms energy: -186.275132 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -43.669 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -548.401608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401608 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -159.664 Base-Backbone interact. energy: 0.283 local terms energy: -160.778783 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -522.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951699 (E_RNA) where: Base-Base interactions energy: -378.915 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.985 local terms energy: -143.051889 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -492.386284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386284 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -147.664 Base-Backbone interact. energy: 0.183 local terms energy: -148.947407 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -223.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.123459 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -61.761 Base-Backbone interact. energy: 2.317 local terms energy: -114.504391 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -243.006221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.006221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.006221 (E_RNA) where: Base-Base interactions energy: -132.196 where: short stacking energy: -79.056 Base-Backbone interact. energy: 0.062 local terms energy: -110.872173 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -6.821 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -726.246299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.246299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.246299 (E_RNA) where: Base-Base interactions energy: -522.978 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.345 local terms energy: -202.923177 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -724.987623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.987623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987623 (E_RNA) where: Base-Base interactions energy: -520.809 where: short stacking energy: -221.676 Base-Backbone interact. energy: -0.913 local terms energy: -203.265429 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -650.156246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.156246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.156246 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -202.152 Base-Backbone interact. energy: -0.291 local terms energy: -192.825723 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -25.326 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -662.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.829064 (E_RNA) where: Base-Base interactions energy: -458.801 where: short stacking energy: -200.141 Base-Backbone interact. energy: -0.147 local terms energy: -203.881377 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -56.324 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.896784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.896784 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.251 local terms energy: -182.503003 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -26.342 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -570.335110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335110 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.311 local terms energy: -174.251932 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -508.063572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063572 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -141.298 Base-Backbone interact. energy: -2.445 local terms energy: -155.195703 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -454.023843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.023843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.023843 (E_RNA) where: Base-Base interactions energy: -318.237 where: short stacking energy: -134.179 Base-Backbone interact. energy: 0.987 local terms energy: -136.773828 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -238.528303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.528303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.528303 (E_RNA) where: Base-Base interactions energy: -129.103 where: short stacking energy: -65.600 Base-Backbone interact. energy: -0.384 local terms energy: -109.040467 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -17.507 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -232.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.951383 (E_RNA) where: Base-Base interactions energy: -110.593 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.456 local terms energy: -121.902867 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -714.115359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.115359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.115359 (E_RNA) where: Base-Base interactions energy: -506.115 where: short stacking energy: -213.342 Base-Backbone interact. energy: -0.149 local terms energy: -207.851467 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -724.395993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.395993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.395993 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -212.093 Base-Backbone interact. energy: -0.321 local terms energy: -215.005119 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -67.172 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -643.012371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012371 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -194.790 Base-Backbone interact. energy: -0.889 local terms energy: -198.129886 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -52.361 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -677.679000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.679000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.679000 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -190.022 Base-Backbone interact. energy: 0.960 local terms energy: -198.970381 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -586.116026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116026 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -170.804 Base-Backbone interact. energy: -1.109 local terms energy: -177.110916 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.341 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: 259 Temperature: 1.150000 Total energy: -559.543387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543387 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.207 local terms energy: -161.072725 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -537.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267160 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.629 local terms energy: -159.885203 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -471.716954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716954 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.567 local terms energy: -155.539652 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.795 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -245.128817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.128817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128817 (E_RNA) where: Base-Base interactions energy: -134.304 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.902 local terms energy: -109.923376 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: 2.141 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -236.420846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.420846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.420846 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.517 local terms energy: -120.544124 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -6.467 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -737.295215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.295215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.295215 (E_RNA) where: Base-Base interactions energy: -524.267 where: short stacking energy: -223.016 Base-Backbone interact. energy: -0.160 local terms energy: -212.868071 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -703.572551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.572551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.572551 (E_RNA) where: Base-Base interactions energy: -500.417 where: short stacking energy: -204.406 Base-Backbone interact. energy: -0.381 local terms energy: -202.774187 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -693.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622542 (E_RNA) where: Base-Base interactions energy: -487.193 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.894 local terms energy: -205.535380 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -639.261719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.261719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.261719 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -185.033 Base-Backbone interact. energy: 1.158 local terms energy: -196.670211 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -51.564 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -547.903250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903250 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.285 local terms energy: -168.916673 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -38.099 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: 260 Temperature: 1.150000 Total energy: -555.182763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182763 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -173.419 Base-Backbone interact. energy: -1.589 local terms energy: -172.019315 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.922 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -520.201425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201425 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.478 local terms energy: -159.091320 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -477.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402033 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.459 local terms energy: -154.449787 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -256.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.260877 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -69.661 Base-Backbone interact. energy: -1.368 local terms energy: -126.698369 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -7.117 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: 260 Temperature: 1.350000 Total energy: -249.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.618727 (E_RNA) where: Base-Base interactions energy: -141.898 where: short stacking energy: -75.154 Base-Backbone interact. energy: -1.260 local terms energy: -106.460332 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -730.684481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.684481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.684481 (E_RNA) where: Base-Base interactions energy: -517.672 where: short stacking energy: -222.612 Base-Backbone interact. energy: -0.504 local terms energy: -212.508549 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -63.335 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -693.486005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.486005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.486005 (E_RNA) where: Base-Base interactions energy: -486.613 where: short stacking energy: -209.447 Base-Backbone interact. energy: -0.518 local terms energy: -206.355166 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -688.030702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.030702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.030702 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -203.919 Base-Backbone interact. energy: -0.021 local terms energy: -198.545964 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -58.178 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -621.966206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.966206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.966206 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -184.563 Base-Backbone interact. energy: 1.021 local terms energy: -181.845502 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.338477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.338477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338477 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -185.592 Base-Backbone interact. energy: -0.143 local terms energy: -176.393959 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.145 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: 261 Temperature: 1.150000 Total energy: -568.705603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705603 (E_RNA) where: Base-Base interactions energy: -388.557 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.436 local terms energy: -179.712411 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -46.050 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -535.028147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.028147 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.362 local terms energy: -163.755724 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -38.285 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -501.521088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521088 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -150.874 Base-Backbone interact. energy: 0.149 local terms energy: -151.569588 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.167 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -309.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.925167 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.957 local terms energy: -105.969356 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -19.655 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -254.849369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.849369 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -70.281 Base-Backbone interact. energy: 1.834 local terms energy: -118.584525 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -734.947193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.947193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.947193 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -213.928 Base-Backbone interact. energy: -1.044 local terms energy: -215.739795 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -65.632 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -693.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.235659 (E_RNA) where: Base-Base interactions energy: -491.786 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.450 local terms energy: -200.999578 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -29.165 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -704.278534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.278534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.278534 (E_RNA) where: Base-Base interactions energy: -508.925 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.689 local terms energy: -194.665348 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -60.842 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -641.052788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.052788 (E_RNA) where: Base-Base interactions energy: -450.446 where: short stacking energy: -178.919 Base-Backbone interact. energy: -0.273 local terms energy: -190.334568 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -559.862688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862688 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -159.589 Base-Backbone interact. energy: 0.135 local terms energy: -190.207883 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.862 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -557.815019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815019 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.319 local terms energy: -176.205170 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -514.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742176 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.212 local terms energy: -166.576120 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -40.604 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -472.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.878033 (E_RNA) where: Base-Base interactions energy: -327.694 where: short stacking energy: -135.877 Base-Backbone interact. energy: -1.790 local terms energy: -143.393317 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -325.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.669561 (E_RNA) where: Base-Base interactions energy: -190.061 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.133 local terms energy: -135.475444 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -230.502665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.502665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.502665 (E_RNA) where: Base-Base interactions energy: -115.590 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.406 local terms energy: -114.506093 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -731.349962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.349962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.349962 (E_RNA) where: Base-Base interactions energy: -523.463 where: short stacking energy: -229.040 Base-Backbone interact. energy: -0.770 local terms energy: -207.117171 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -66.002 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -711.307734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.307734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.307734 (E_RNA) where: Base-Base interactions energy: -512.918 where: short stacking energy: -208.056 Base-Backbone interact. energy: -0.238 local terms energy: -198.151237 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -683.761010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.761010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.761010 (E_RNA) where: Base-Base interactions energy: -469.775 where: short stacking energy: -201.459 Base-Backbone interact. energy: -0.548 local terms energy: -213.437988 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -631.380766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.380766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.380766 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.674 local terms energy: -181.607474 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -559.803537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803537 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -170.999 Base-Backbone interact. energy: -1.202 local terms energy: -180.106486 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.082 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -560.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680200 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.644 local terms energy: -178.889457 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -535.966325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.966325 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.143 local terms energy: -158.482686 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -493.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.039661 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -162.299 Base-Backbone interact. energy: 0.619 local terms energy: -143.045591 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -340.934157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934157 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -111.427 Base-Backbone interact. energy: 0.445 local terms energy: -129.567212 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -23.031 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: 263 Temperature: 1.350000 Total energy: -226.445081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.445081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.445081 (E_RNA) where: Base-Base interactions energy: -105.384 where: short stacking energy: -63.374 Base-Backbone interact. energy: 2.949 local terms energy: -124.010011 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -746.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.361985 (E_RNA) where: Base-Base interactions energy: -533.961 where: short stacking energy: -227.066 Base-Backbone interact. energy: -1.377 local terms energy: -211.023454 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -715.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.811290 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -218.873 Base-Backbone interact. energy: -1.229 local terms energy: -202.129461 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -699.908588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.908588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.908588 (E_RNA) where: Base-Base interactions energy: -493.322 where: short stacking energy: -196.043 Base-Backbone interact. energy: -0.723 local terms energy: -205.864003 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.883 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -626.705249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.705249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.705249 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -195.027 Base-Backbone interact. energy: -0.670 local terms energy: -196.256977 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -523.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.330977 (E_RNA) where: Base-Base interactions energy: -355.118 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.384 local terms energy: -167.828808 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -555.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896120 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.480 local terms energy: -176.220264 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -494.402355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.402355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.402355 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.303 local terms energy: -149.474900 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -33.844 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -506.976814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.976814 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.275 local terms energy: -151.274386 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -31.632 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -311.402174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.402174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.402174 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -100.189 Base-Backbone interact. energy: 2.926 local terms energy: -127.079274 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -252.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.218197 (E_RNA) where: Base-Base interactions energy: -141.580 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.754 local terms energy: -109.884027 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -740.970092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.970092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.970092 (E_RNA) where: Base-Base interactions energy: -511.335 where: short stacking energy: -224.771 Base-Backbone interact. energy: -1.056 local terms energy: -228.579259 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -710.543070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.543070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.543070 (E_RNA) where: Base-Base interactions energy: -510.351 where: short stacking energy: -219.210 Base-Backbone interact. energy: -0.681 local terms energy: -199.511346 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -681.430463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.430463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.430463 (E_RNA) where: Base-Base interactions energy: -486.616 where: short stacking energy: -213.137 Base-Backbone interact. energy: -0.107 local terms energy: -194.707975 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -645.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.431259 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -193.217 Base-Backbone interact. energy: -1.549 local terms energy: -204.438563 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -54.633 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -532.230553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230553 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.098 local terms energy: -164.836432 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -42.660 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: 265 Temperature: 1.150000 Total energy: -568.891899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891899 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -178.359 Base-Backbone interact. energy: -0.592 local terms energy: -160.842850 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -505.670346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.670346 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.357 local terms energy: -168.047301 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -41.582 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -517.417584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417584 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -149.614 Base-Backbone interact. energy: 0.362 local terms energy: -174.846532 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -305.587854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.587854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.587854 (E_RNA) where: Base-Base interactions energy: -176.781 where: short stacking energy: -106.410 Base-Backbone interact. energy: -1.169 local terms energy: -127.637807 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -245.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.087058 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -74.326 Base-Backbone interact. energy: 0.067 local terms energy: -109.737047 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -718.377197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.377197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.377197 (E_RNA) where: Base-Base interactions energy: -505.650 where: short stacking energy: -209.106 Base-Backbone interact. energy: -0.090 local terms energy: -212.636604 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -58.960 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -722.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.978551 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -227.165 Base-Backbone interact. energy: -0.105 local terms energy: -207.140326 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -69.124 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -683.496369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.496369 (E_RNA) where: Base-Base interactions energy: -471.313 where: short stacking energy: -195.390 Base-Backbone interact. energy: -0.034 local terms energy: -212.149127 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -626.782800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.782800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782800 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -184.514 Base-Backbone interact. energy: -0.681 local terms energy: -192.300760 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.841 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.197026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.197026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197026 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.306 local terms energy: -174.766535 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.873 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -546.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960800 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.076 local terms energy: -173.357811 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -585.576236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576236 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.728 local terms energy: -175.814226 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.846920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.846920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846920 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -148.130 Base-Backbone interact. energy: 0.004 local terms energy: -154.184885 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -251.962825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962825 (E_RNA) where: Base-Base interactions energy: -123.302 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.814 local terms energy: -127.847256 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -10.237 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -273.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.106316 (E_RNA) where: Base-Base interactions energy: -164.013 where: short stacking energy: -89.196 Base-Backbone interact. energy: 0.760 local terms energy: -109.853072 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -20.511 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -720.368889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.368889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.368889 (E_RNA) where: Base-Base interactions energy: -513.512 where: short stacking energy: -210.092 Base-Backbone interact. energy: -0.215 local terms energy: -206.642196 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -728.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.238809 (E_RNA) where: Base-Base interactions energy: -510.618 where: short stacking energy: -227.831 Base-Backbone interact. energy: -1.555 local terms energy: -216.065908 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -682.529207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.529207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.529207 (E_RNA) where: Base-Base interactions energy: -478.051 where: short stacking energy: -200.628 Base-Backbone interact. energy: -0.864 local terms energy: -203.614635 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -60.157 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -623.489607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.489607 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -199.380 Base-Backbone interact. energy: 0.134 local terms energy: -192.874533 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -604.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173393 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -192.188 Base-Backbone interact. energy: -0.545 local terms energy: -185.681175 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -564.313846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313846 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.339 local terms energy: -187.683329 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -546.890250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890250 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.319 local terms energy: -168.665191 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -523.861603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.861603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861603 (E_RNA) where: Base-Base interactions energy: -356.628 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.242 local terms energy: -166.991123 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -245.812704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.812704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.812704 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -73.083 Base-Backbone interact. energy: 0.302 local terms energy: -104.470457 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -1.566 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -224.058852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.058852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.058852 (E_RNA) where: Base-Base interactions energy: -121.436 where: short stacking energy: -75.734 Base-Backbone interact. energy: 2.636 local terms energy: -105.259052 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -7.086 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -732.015821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.015821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.015821 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -226.031 Base-Backbone interact. energy: -0.771 local terms energy: -213.595464 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -714.408131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.408131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.408131 (E_RNA) where: Base-Base interactions energy: -505.090 where: short stacking energy: -205.468 Base-Backbone interact. energy: -0.091 local terms energy: -209.227159 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -649.477495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.477495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.477495 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -204.439 Base-Backbone interact. energy: -0.361 local terms energy: -192.230101 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -54.079 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -675.061999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.061999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.061999 (E_RNA) where: Base-Base interactions energy: -477.472 where: short stacking energy: -207.307 Base-Backbone interact. energy: -1.950 local terms energy: -195.639721 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -612.826925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826925 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.777 local terms energy: -184.268868 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -54.806 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: 268 Temperature: 1.150000 Total energy: -587.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584467 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.737 local terms energy: -179.109274 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -19.680 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -534.148712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148712 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.644 local terms energy: -151.475210 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -515.265487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265487 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.761 local terms energy: -139.587908 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -235.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940350 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -62.909 Base-Backbone interact. energy: 0.869 local terms energy: -120.255977 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -254.618334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.618334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618334 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -75.863 Base-Backbone interact. energy: 0.571 local terms energy: -116.291510 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -745.177194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.177194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.177194 (E_RNA) where: Base-Base interactions energy: -533.245 where: short stacking energy: -224.036 Base-Backbone interact. energy: -1.101 local terms energy: -210.831137 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -712.351617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.351617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.351617 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -205.550 Base-Backbone interact. energy: -0.068 local terms energy: -195.077940 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -646.758545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.758545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.758545 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.271 local terms energy: -198.010631 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -670.313428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.313428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.313428 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.064 local terms energy: -198.560447 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -54.514 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -598.847722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.847722 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -182.620 Base-Backbone interact. energy: -0.175 local terms energy: -185.528523 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.249 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: 269 Temperature: 1.150000 Total energy: -579.004837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004837 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -176.016 Base-Backbone interact. energy: -0.381 local terms energy: -184.391819 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -540.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523268 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.139 local terms energy: -164.720037 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -486.389689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389689 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -129.950 Base-Backbone interact. energy: -1.723 local terms energy: -147.248426 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.032 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -255.748588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.748588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.748588 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.472 local terms energy: -122.436280 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -260.307962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.307962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307962 (E_RNA) where: Base-Base interactions energy: -142.205 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.404 local terms energy: -117.698843 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -740.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.808005 (E_RNA) where: Base-Base interactions energy: -532.329 where: short stacking energy: -231.277 Base-Backbone interact. energy: -1.011 local terms energy: -207.467839 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -704.790676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.790676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.790676 (E_RNA) where: Base-Base interactions energy: -498.466 where: short stacking energy: -202.268 Base-Backbone interact. energy: -0.344 local terms energy: -205.980256 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -32.381 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -674.435881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.435881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.435881 (E_RNA) where: Base-Base interactions energy: -469.234 where: short stacking energy: -200.880 Base-Backbone interact. energy: -0.092 local terms energy: -205.109604 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -63.651 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -637.880150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.880150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.880150 (E_RNA) where: Base-Base interactions energy: -452.589 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.062 local terms energy: -185.229079 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539505 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -185.529 Base-Backbone interact. energy: -0.757 local terms energy: -189.219250 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -590.307439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307439 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -186.340 Base-Backbone interact. energy: -0.133 local terms energy: -155.051653 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.568 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -510.517439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.517439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.517439 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.132 local terms energy: -164.894728 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -488.879626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879626 (E_RNA) where: Base-Base interactions energy: -323.204 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.286 local terms energy: -165.389123 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -246.679591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.679591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.679591 (E_RNA) where: Base-Base interactions energy: -112.678 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.446 local terms energy: -133.555141 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -169.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.755181 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -53.516 Base-Backbone interact. energy: 2.785 local terms energy: -99.186098 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -740.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.639383 (E_RNA) where: Base-Base interactions energy: -531.461 where: short stacking energy: -231.964 Base-Backbone interact. energy: -0.127 local terms energy: -209.051487 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -707.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.174063 (E_RNA) where: Base-Base interactions energy: -498.848 where: short stacking energy: -200.437 Base-Backbone interact. energy: -0.527 local terms energy: -207.798903 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -684.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.341983 (E_RNA) where: Base-Base interactions energy: -481.817 where: short stacking energy: -201.148 Base-Backbone interact. energy: -0.400 local terms energy: -202.125328 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -636.810157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.810157 (E_RNA) where: Base-Base interactions energy: -458.518 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.464 local terms energy: -177.827811 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -33.869 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -599.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376918 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -194.233 Base-Backbone interact. energy: 0.854 local terms energy: -169.379681 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -597.775720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775720 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -170.593 Base-Backbone interact. energy: 0.413 local terms energy: -183.535597 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -511.185662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185662 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.504 local terms energy: -155.239352 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -40.058 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -488.123626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.123626 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -144.556 Base-Backbone interact. energy: 0.262 local terms energy: -141.457835 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -255.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.543298 (E_RNA) where: Base-Base interactions energy: -141.387 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.581 local terms energy: -113.575149 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -185.067046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.067046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.067046 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -65.114 Base-Backbone interact. energy: 1.003 local terms energy: -115.430336 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -3.973 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -729.527742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.527742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.527742 (E_RNA) where: Base-Base interactions energy: -510.555 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.658 local terms energy: -218.315518 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -696.472519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.472519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.472519 (E_RNA) where: Base-Base interactions energy: -495.568 where: short stacking energy: -207.722 Base-Backbone interact. energy: -0.643 local terms energy: -200.261897 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -678.321764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.321764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.321764 (E_RNA) where: Base-Base interactions energy: -487.806 where: short stacking energy: -204.695 Base-Backbone interact. energy: -0.032 local terms energy: -190.483746 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -650.223641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.223641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.223641 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -189.051 Base-Backbone interact. energy: -1.234 local terms energy: -184.590874 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245702 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.375 local terms energy: -175.699402 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -560.114122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114122 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -164.916 Base-Backbone interact. energy: -1.117 local terms energy: -177.029383 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -516.541965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541965 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -156.440 Base-Backbone interact. energy: 0.237 local terms energy: -165.170022 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -40.187 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -499.828380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.828380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828380 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -145.274 Base-Backbone interact. energy: -1.318 local terms energy: -156.871639 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -234.962207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.962207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.962207 (E_RNA) where: Base-Base interactions energy: -126.674 where: short stacking energy: -70.955 Base-Backbone interact. energy: 0.378 local terms energy: -108.666148 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -156.531848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.531848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.531848 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -42.286 Base-Backbone interact. energy: 0.546 local terms energy: -98.688788 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: 10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -737.993776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.993776 (E_RNA) where: Base-Base interactions energy: -527.225 where: short stacking energy: -231.685 Base-Backbone interact. energy: -0.122 local terms energy: -210.646676 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -702.339568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.339568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.339568 (E_RNA) where: Base-Base interactions energy: -500.926 where: short stacking energy: -213.230 Base-Backbone interact. energy: -2.244 local terms energy: -199.169575 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -690.691779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.691779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.691779 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.292 local terms energy: -204.216819 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -650.331827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.331827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.331827 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.177 local terms energy: -196.587035 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -617.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387342 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -167.218 Base-Backbone interact. energy: 0.991 local terms energy: -174.612824 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -38.834 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: 273 Temperature: 1.150000 Total energy: -539.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844351 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.223 local terms energy: -149.288155 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -534.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632617 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.234 local terms energy: -154.547644 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -510.660701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660701 (E_RNA) where: Base-Base interactions energy: -350.400 where: short stacking energy: -146.802 Base-Backbone interact. energy: -1.745 local terms energy: -158.515149 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.694 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -259.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047360 (E_RNA) where: Base-Base interactions energy: -155.684 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.041 local terms energy: -103.322238 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -5.137 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -196.031240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.031240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031240 (E_RNA) where: Base-Base interactions energy: -81.925 where: short stacking energy: -59.482 Base-Backbone interact. energy: 1.236 local terms energy: -115.342615 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -2.413 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -731.025401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.025401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025401 (E_RNA) where: Base-Base interactions energy: -532.969 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.906 local terms energy: -197.150165 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -706.302806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.302806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.302806 (E_RNA) where: Base-Base interactions energy: -492.779 where: short stacking energy: -203.258 Base-Backbone interact. energy: -0.017 local terms energy: -213.506790 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -685.607592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.607592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607592 (E_RNA) where: Base-Base interactions energy: -476.559 where: short stacking energy: -201.568 Base-Backbone interact. energy: -0.867 local terms energy: -208.182028 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -30.179 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -638.938149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.938149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938149 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -182.374 Base-Backbone interact. energy: -0.770 local terms energy: -190.723063 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -602.160408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160408 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.735 local terms energy: -174.724145 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -44.432 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -531.469826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469826 (E_RNA) where: Base-Base interactions energy: -363.576 where: short stacking energy: -163.664 Base-Backbone interact. energy: 0.930 local terms energy: -168.823860 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.882726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882726 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.226 local terms energy: -174.600625 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -29.124 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -501.415605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.415605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415605 (E_RNA) where: Base-Base interactions energy: -348.478 where: short stacking energy: -155.901 Base-Backbone interact. energy: 0.878 local terms energy: -153.815815 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.972 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -202.159477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.159477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.159477 (E_RNA) where: Base-Base interactions energy: -85.031 where: short stacking energy: -53.553 Base-Backbone interact. energy: 0.651 local terms energy: -117.780111 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -278.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.840611 (E_RNA) where: Base-Base interactions energy: -150.829 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.429 local terms energy: -127.582472 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -725.049445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.049445 (E_RNA) where: Base-Base interactions energy: -511.491 where: short stacking energy: -211.571 Base-Backbone interact. energy: -0.646 local terms energy: -212.912263 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -713.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.570419 (E_RNA) where: Base-Base interactions energy: -510.176 where: short stacking energy: -206.412 Base-Backbone interact. energy: -0.233 local terms energy: -203.161226 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -657.613307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.613307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.613307 (E_RNA) where: Base-Base interactions energy: -461.103 where: short stacking energy: -185.091 Base-Backbone interact. energy: -0.460 local terms energy: -196.050103 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -21.072 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -649.117613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.117613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.117613 (E_RNA) where: Base-Base interactions energy: -459.926 where: short stacking energy: -200.556 Base-Backbone interact. energy: -1.509 local terms energy: -187.682777 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -599.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075629 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -170.021 Base-Backbone interact. energy: 3.991 local terms energy: -188.835021 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.946 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.569492 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.244 local terms energy: -160.848550 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -514.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.671283 (E_RNA) where: Base-Base interactions energy: -346.696 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.367 local terms energy: -167.608135 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -43.663 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -478.876297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.876297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876297 (E_RNA) where: Base-Base interactions energy: -320.569 where: short stacking energy: -139.235 Base-Backbone interact. energy: 1.187 local terms energy: -159.495046 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -34.704 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -234.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447762 (E_RNA) where: Base-Base interactions energy: -123.109 where: short stacking energy: -86.259 Base-Backbone interact. energy: -1.032 local terms energy: -110.306634 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -11.986 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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -280.738029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738029 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -70.278 Base-Backbone interact. energy: 0.670 local terms energy: -116.994348 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -724.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.954009 (E_RNA) where: Base-Base interactions energy: -506.968 where: short stacking energy: -219.979 Base-Backbone interact. energy: -1.251 local terms energy: -216.734442 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -720.896868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.896868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.896868 (E_RNA) where: Base-Base interactions energy: -515.387 where: short stacking energy: -201.746 Base-Backbone interact. energy: -1.141 local terms energy: -204.368755 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -673.186763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.186763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.186763 (E_RNA) where: Base-Base interactions energy: -479.301 where: short stacking energy: -211.794 Base-Backbone interact. energy: -0.673 local terms energy: -193.211938 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -643.887832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.887832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887832 (E_RNA) where: Base-Base interactions energy: -460.604 where: short stacking energy: -202.836 Base-Backbone interact. energy: -1.470 local terms energy: -181.813772 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -593.433241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433241 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -185.644 Base-Backbone interact. energy: 1.422 local terms energy: -165.501802 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.740994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740994 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.798 local terms energy: -190.042150 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -505.747291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.747291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747291 (E_RNA) where: Base-Base interactions energy: -341.171 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.202 local terms energy: -164.373900 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -481.600850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600850 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.929 local terms energy: -147.915079 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -344.996912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.996912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.996912 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.447 local terms energy: -116.737140 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -260.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.482672 (E_RNA) where: Base-Base interactions energy: -143.450 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.088 local terms energy: -116.944622 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -727.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.894917 (E_RNA) where: Base-Base interactions energy: -507.698 where: short stacking energy: -206.382 Base-Backbone interact. energy: -1.543 local terms energy: -218.654025 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -58.058 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -711.011412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.011412 (E_RNA) where: Base-Base interactions energy: -516.931 where: short stacking energy: -200.608 Base-Backbone interact. energy: -1.010 local terms energy: -193.070322 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -673.432774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.432774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.432774 (E_RNA) where: Base-Base interactions energy: -467.726 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.625 local terms energy: -205.082205 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -644.986221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.986221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.986221 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -201.946 Base-Backbone interact. energy: -1.146 local terms energy: -194.776875 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -53.708 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -607.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836936 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.511 local terms energy: -182.640159 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -42.631 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -535.769833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769833 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.359 local terms energy: -173.702071 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -39.872 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -499.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.125672 (E_RNA) where: Base-Base interactions energy: -331.137 where: short stacking energy: -135.420 Base-Backbone interact. energy: 0.334 local terms energy: -168.323493 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -467.923814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.923814 (E_RNA) where: Base-Base interactions energy: -324.764 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.149 local terms energy: -143.010703 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -403.153315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.153315 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.677 local terms energy: -148.985101 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -23.874 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -244.691473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.691473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.691473 (E_RNA) where: Base-Base interactions energy: -137.099 where: short stacking energy: -90.957 Base-Backbone interact. energy: -1.137 local terms energy: -106.455204 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -11.388 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: 278 Temperature: 0.900000 Total energy: -726.657962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.657962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.657962 (E_RNA) where: Base-Base interactions energy: -516.157 where: short stacking energy: -219.362 Base-Backbone interact. energy: -0.755 local terms energy: -209.745454 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -704.169377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.169377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.169377 (E_RNA) where: Base-Base interactions energy: -499.914 where: short stacking energy: -213.464 Base-Backbone interact. energy: -1.006 local terms energy: -203.248687 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -676.455506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.455506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.455506 (E_RNA) where: Base-Base interactions energy: -475.920 where: short stacking energy: -206.087 Base-Backbone interact. energy: 0.030 local terms energy: -200.565027 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -622.342651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.342651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.342651 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -182.975 Base-Backbone interact. energy: -1.236 local terms energy: -177.195311 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -623.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.419078 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -189.196 Base-Backbone interact. energy: -0.607 local terms energy: -179.290626 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -48.178 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -569.576721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576721 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.587 local terms energy: -184.911693 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -518.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877604 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.133 local terms energy: -163.748120 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -536.788712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788712 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -154.847 Base-Backbone interact. energy: -1.712 local terms energy: -176.633558 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -409.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.729528 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -126.470 Base-Backbone interact. energy: -1.617 local terms energy: -137.501916 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -251.922448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.922448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.922448 (E_RNA) where: Base-Base interactions energy: -123.598 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.172 local terms energy: -128.152701 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -730.586618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.586618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.586618 (E_RNA) where: Base-Base interactions energy: -523.639 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.228 local terms energy: -206.719423 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -718.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.064460 (E_RNA) where: Base-Base interactions energy: -516.619 where: short stacking energy: -214.884 Base-Backbone interact. energy: -0.736 local terms energy: -200.709792 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -681.324494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.324494 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -206.831 Base-Backbone interact. energy: -0.422 local terms energy: -192.526317 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -638.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.813021 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -198.380 Base-Backbone interact. energy: -0.987 local terms energy: -186.786020 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -50.190 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -633.523228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.523228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.523228 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -189.760 Base-Backbone interact. energy: -1.540 local terms energy: -187.078515 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -572.008642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008642 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -163.936 Base-Backbone interact. energy: -1.541 local terms energy: -172.846905 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -547.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.874217 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.436 local terms energy: -151.351883 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -539.642815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642815 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.362 local terms energy: -151.894583 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -25.648 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -400.001204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.001204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.001204 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.215 local terms energy: -147.105526 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -234.072612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.072612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.072612 (E_RNA) where: Base-Base interactions energy: -106.596 where: short stacking energy: -60.351 Base-Backbone interact. energy: -0.254 local terms energy: -127.222833 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -742.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.568145 (E_RNA) where: Base-Base interactions energy: -527.362 where: short stacking energy: -223.599 Base-Backbone interact. energy: -2.145 local terms energy: -213.061473 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -66.727 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -699.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.621799 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -197.298 Base-Backbone interact. energy: -0.840 local terms energy: -205.926019 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.051 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -675.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.341354 (E_RNA) where: Base-Base interactions energy: -472.328 where: short stacking energy: -196.652 Base-Backbone interact. energy: -0.390 local terms energy: -202.623522 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -30.213 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -645.780169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.780169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.780169 (E_RNA) where: Base-Base interactions energy: -469.047 where: short stacking energy: -187.274 Base-Backbone interact. energy: -0.228 local terms energy: -176.504997 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.631 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: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -654.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.128944 (E_RNA) where: Base-Base interactions energy: -458.188 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.435 local terms energy: -195.506037 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -57.592 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -553.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899922 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.573 local terms energy: -170.177211 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -541.069913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069913 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.446 local terms energy: -164.005434 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -500.921139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.921139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921139 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.520 local terms energy: -154.675147 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -420.560319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.560319 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.550 local terms energy: -153.063580 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.267 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -233.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.462973 (E_RNA) where: Base-Base interactions energy: -98.325 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.495 local terms energy: -134.643370 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: 0.131 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -729.105124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.105124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.105124 (E_RNA) where: Base-Base interactions energy: -514.868 where: short stacking energy: -221.030 Base-Backbone interact. energy: -0.206 local terms energy: -214.030520 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -705.286675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.286675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.286675 (E_RNA) where: Base-Base interactions energy: -514.300 where: short stacking energy: -196.089 Base-Backbone interact. energy: -2.044 local terms energy: -188.942591 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -660.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.415352 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -191.985 Base-Backbone interact. energy: -1.081 local terms energy: -181.015973 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -663.912433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.912433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.912433 (E_RNA) where: Base-Base interactions energy: -478.340 where: short stacking energy: -198.457 Base-Backbone interact. energy: -1.529 local terms energy: -184.043952 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -611.657102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657102 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -180.352 Base-Backbone interact. energy: -0.437 local terms energy: -174.909112 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.849 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: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.615022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615022 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.880 local terms energy: -171.283324 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -548.592227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592227 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -161.001 Base-Backbone interact. energy: -1.646 local terms energy: -164.119354 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.794 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.452979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.452979 (E_RNA) where: Base-Base interactions energy: -367.437 where: short stacking energy: -176.370 Base-Backbone interact. energy: 0.298 local terms energy: -142.313258 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -428.972920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.972920 (E_RNA) where: Base-Base interactions energy: -278.548 where: short stacking energy: -114.988 Base-Backbone interact. energy: 0.501 local terms energy: -150.925195 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -31.960 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -237.565941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.565941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.565941 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.385 local terms energy: -99.042795 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -729.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.205036 (E_RNA) where: Base-Base interactions energy: -517.483 where: short stacking energy: -215.003 Base-Backbone interact. energy: 0.233 local terms energy: -211.954463 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -708.235808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.235808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.235808 (E_RNA) where: Base-Base interactions energy: -513.641 where: short stacking energy: -214.167 Base-Backbone interact. energy: -0.147 local terms energy: -194.447925 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -666.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.677624 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -189.992 Base-Backbone interact. energy: -0.312 local terms energy: -195.024151 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -646.748817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.748817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.748817 (E_RNA) where: Base-Base interactions energy: -463.193 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.467 local terms energy: -183.088797 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -607.817765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817765 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -170.014 Base-Backbone interact. energy: 0.521 local terms energy: -183.743593 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -613.950523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.950523 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.245 local terms energy: -180.755989 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -502.801623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.801623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801623 (E_RNA) where: Base-Base interactions energy: -352.300 where: short stacking energy: -153.961 Base-Backbone interact. energy: -2.716 local terms energy: -147.785948 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.886 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -508.271126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.271126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.271126 (E_RNA) where: Base-Base interactions energy: -354.100 where: short stacking energy: -132.916 Base-Backbone interact. energy: 1.015 local terms energy: -155.186803 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -269.223650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.223650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.223650 (E_RNA) where: Base-Base interactions energy: -146.726 where: short stacking energy: -85.143 Base-Backbone interact. energy: 0.988 local terms energy: -123.485487 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -16.317 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: 282 Temperature: 1.350000 Total energy: -402.958567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.958567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.958567 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.163 local terms energy: -130.381237 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -26.929 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -720.552203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.552203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.552203 (E_RNA) where: Base-Base interactions energy: -515.168 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.251 local terms energy: -205.132883 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -27.177 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -723.392725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.392725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.392725 (E_RNA) where: Base-Base interactions energy: -509.021 where: short stacking energy: -222.016 Base-Backbone interact. energy: -0.046 local terms energy: -214.325352 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -659.346673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.346673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.346673 (E_RNA) where: Base-Base interactions energy: -468.652 where: short stacking energy: -199.464 Base-Backbone interact. energy: -0.766 local terms energy: -189.928867 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -641.786014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.786014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.786014 (E_RNA) where: Base-Base interactions energy: -449.447 where: short stacking energy: -191.466 Base-Backbone interact. energy: -0.206 local terms energy: -192.133151 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -613.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106528 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -185.759 Base-Backbone interact. energy: -1.074 local terms energy: -179.064322 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -52.658 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -609.541072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541072 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -187.078 Base-Backbone interact. energy: 2.231 local terms energy: -183.894458 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -516.693497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.693497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.693497 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.172 local terms energy: -145.319990 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -484.986546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.986546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986546 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.498 local terms energy: -138.780152 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.927 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -276.532814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.532814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.532814 (E_RNA) where: Base-Base interactions energy: -156.400 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.691 local terms energy: -119.441180 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -19.191 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: 283 Temperature: 1.350000 Total energy: -424.630660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.630660 (E_RNA) where: Base-Base interactions energy: -279.838 where: short stacking energy: -123.174 Base-Backbone interact. energy: -1.037 local terms energy: -143.755340 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -722.914800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.914800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.914800 (E_RNA) where: Base-Base interactions energy: -504.672 where: short stacking energy: -207.573 Base-Backbone interact. energy: -2.142 local terms energy: -216.100483 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -721.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.020028 (E_RNA) where: Base-Base interactions energy: -507.438 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.106 local terms energy: -213.475551 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -66.297 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -660.891602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.891602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.891602 (E_RNA) where: Base-Base interactions energy: -470.785 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.947 local terms energy: -189.158752 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -646.738760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.738760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.738760 (E_RNA) where: Base-Base interactions energy: -459.286 where: short stacking energy: -180.514 Base-Backbone interact. energy: 0.215 local terms energy: -187.667627 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.105 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -596.723938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723938 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.664 local terms energy: -178.302994 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -585.367015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367015 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.991 local terms energy: -173.256404 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -517.890156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890156 (E_RNA) where: Base-Base interactions energy: -346.170 where: short stacking energy: -134.331 Base-Backbone interact. energy: 0.049 local terms energy: -171.769295 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -513.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.422951 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.007 local terms energy: -154.993441 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -40.413 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: 284 Temperature: 1.300000 Total energy: -402.005440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005440 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.918 local terms energy: -134.940741 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -32.046 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -343.355211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.355211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355211 (E_RNA) where: Base-Base interactions energy: -202.107 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.444 local terms energy: -140.804265 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -14.396 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -713.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.605790 (E_RNA) where: Base-Base interactions energy: -510.441 where: short stacking energy: -212.176 Base-Backbone interact. energy: 3.342 local terms energy: -206.506884 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -716.378764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.378764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378764 (E_RNA) where: Base-Base interactions energy: -510.558 where: short stacking energy: -208.095 Base-Backbone interact. energy: -1.634 local terms energy: -204.186540 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -669.616715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.616715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.616715 (E_RNA) where: Base-Base interactions energy: -475.026 where: short stacking energy: -187.614 Base-Backbone interact. energy: -0.986 local terms energy: -193.604862 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -28.032 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -654.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.980104 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.118 local terms energy: -195.914891 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -35.190 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -602.926032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926032 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -192.840 Base-Backbone interact. energy: 1.910 local terms energy: -209.499557 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -575.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959612 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.590 local terms energy: -174.135215 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -539.072044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072044 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.284 local terms energy: -166.367047 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -505.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939536 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -148.643 Base-Backbone interact. energy: -1.658 local terms energy: -151.053296 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -405.989802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989802 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -125.499 Base-Backbone interact. energy: -1.133 local terms energy: -144.344692 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -339.924235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924235 (E_RNA) where: Base-Base interactions energy: -208.865 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.478 local terms energy: -130.581365 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -735.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.003851 (E_RNA) where: Base-Base interactions energy: -524.577 where: short stacking energy: -229.942 Base-Backbone interact. energy: -0.816 local terms energy: -209.610640 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -30.187 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -709.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.155406 (E_RNA) where: Base-Base interactions energy: -506.138 where: short stacking energy: -209.953 Base-Backbone interact. energy: -1.136 local terms energy: -201.880905 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -63.622 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -665.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.962455 (E_RNA) where: Base-Base interactions energy: -468.885 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.159 local terms energy: -196.917517 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -655.944941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.944941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.944941 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -191.527 Base-Backbone interact. energy: 0.223 local terms energy: -183.630974 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -53.390 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -602.696083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696083 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -173.770 Base-Backbone interact. energy: -1.106 local terms energy: -183.748144 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -44.112 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -606.845731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845731 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -188.245 Base-Backbone interact. energy: -0.713 local terms energy: -186.109591 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -505.814751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.814751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814751 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -171.677 Base-Backbone interact. energy: -2.109 local terms energy: -150.259915 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -494.714522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714522 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.862 local terms energy: -150.043614 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -401.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.405373 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.720 local terms energy: -140.328021 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -24.349 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -298.789302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.789302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.789302 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -82.217 Base-Backbone interact. energy: 0.568 local terms energy: -114.960528 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -737.682157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.682157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.682157 (E_RNA) where: Base-Base interactions energy: -527.197 where: short stacking energy: -218.119 Base-Backbone interact. energy: 0.504 local terms energy: -210.989342 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -64.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -677.787245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.787245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.787245 (E_RNA) where: Base-Base interactions energy: -487.340 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.253 local terms energy: -190.193615 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -696.262966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.262966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.262966 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -196.788 Base-Backbone interact. energy: -0.005 local terms energy: -200.769359 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -24.058 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -636.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151929 (E_RNA) where: Base-Base interactions energy: -456.003 where: short stacking energy: -193.495 Base-Backbone interact. energy: -0.650 local terms energy: -179.499066 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.257 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -601.744288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.744288 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -175.018 Base-Backbone interact. energy: -1.693 local terms energy: -178.056710 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.068 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -541.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041109 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.168 local terms energy: -172.023214 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -566.360626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360626 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -163.704 Base-Backbone interact. energy: -2.646 local terms energy: -148.588783 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -450.762051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.762051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762051 (E_RNA) where: Base-Base interactions energy: -287.686 where: short stacking energy: -128.453 Base-Backbone interact. energy: -1.460 local terms energy: -161.616056 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.588 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -422.563783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.563783 (E_RNA) where: Base-Base interactions energy: -301.207 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.216 local terms energy: -121.140031 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -19.065 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -273.270937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.270937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.270937 (E_RNA) where: Base-Base interactions energy: -168.317 where: short stacking energy: -83.327 Base-Backbone interact. energy: 1.937 local terms energy: -106.890169 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -10.456 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -730.298617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.298617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.298617 (E_RNA) where: Base-Base interactions energy: -516.750 where: short stacking energy: -216.809 Base-Backbone interact. energy: -1.343 local terms energy: -212.206087 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -673.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.026917 (E_RNA) where: Base-Base interactions energy: -488.509 where: short stacking energy: -200.124 Base-Backbone interact. energy: 0.976 local terms energy: -185.494191 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -692.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.236060 (E_RNA) where: Base-Base interactions energy: -505.313 where: short stacking energy: -206.718 Base-Backbone interact. energy: -0.150 local terms energy: -186.773427 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -55.008 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -637.683840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.683840 (E_RNA) where: Base-Base interactions energy: -454.759 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.254 local terms energy: -181.671426 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -54.105 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.142903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142903 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -173.573 Base-Backbone interact. energy: -2.433 local terms energy: -188.887541 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -53.796 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -585.626678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626678 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -173.894 Base-Backbone interact. energy: -1.202 local terms energy: -172.718570 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -27.415 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -562.493897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.493897 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.753 local terms energy: -161.755981 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.411 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -452.228178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.228178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.228178 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -135.078 Base-Backbone interact. energy: -2.024 local terms energy: -155.814370 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.577 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -415.395511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395511 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.299 local terms energy: -133.769413 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -267.619995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.619995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.619995 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -82.829 Base-Backbone interact. energy: 2.125 local terms energy: -114.035469 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -6.415 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -739.009191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.009191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.009191 (E_RNA) where: Base-Base interactions energy: -519.191 where: short stacking energy: -214.582 Base-Backbone interact. energy: -0.331 local terms energy: -219.486733 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -59.586 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -684.208995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.208995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.208995 (E_RNA) where: Base-Base interactions energy: -481.357 where: short stacking energy: -202.555 Base-Backbone interact. energy: 0.199 local terms energy: -203.051080 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -57.846 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -697.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.496485 (E_RNA) where: Base-Base interactions energy: -489.463 where: short stacking energy: -197.896 Base-Backbone interact. energy: -1.336 local terms energy: -206.696844 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -57.915 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -640.284672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.284672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.284672 (E_RNA) where: Base-Base interactions energy: -456.521 where: short stacking energy: -188.027 Base-Backbone interact. energy: -0.462 local terms energy: -183.301288 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -562.886289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886289 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.430 local terms energy: -180.201904 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -586.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576987 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -174.202 Base-Backbone interact. energy: -1.691 local terms energy: -173.864138 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -27.152 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -563.258858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258858 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.140 local terms energy: -168.022997 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -440.425119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.425119 (E_RNA) where: Base-Base interactions energy: -293.957 where: short stacking energy: -120.031 Base-Backbone interact. energy: 0.051 local terms energy: -146.518393 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -30.796 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -434.809347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.809347 (E_RNA) where: Base-Base interactions energy: -279.144 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.915 local terms energy: -154.750795 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -244.942935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.942935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.942935 (E_RNA) where: Base-Base interactions energy: -127.066 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.390 local terms energy: -117.486581 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -3.239 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -729.586769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.586769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.586769 (E_RNA) where: Base-Base interactions energy: -525.194 where: short stacking energy: -220.492 Base-Backbone interact. energy: -0.319 local terms energy: -204.073363 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -61.824 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -671.975083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.975083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.975083 (E_RNA) where: Base-Base interactions energy: -477.433 where: short stacking energy: -209.437 Base-Backbone interact. energy: -1.378 local terms energy: -193.164223 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -700.651306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.651306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.651306 (E_RNA) where: Base-Base interactions energy: -494.103 where: short stacking energy: -197.551 Base-Backbone interact. energy: -0.284 local terms energy: -206.263611 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -635.132125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.132125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132125 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -185.677 Base-Backbone interact. energy: -1.944 local terms energy: -186.586958 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -586.273828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273828 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -178.810 Base-Backbone interact. energy: 1.332 local terms energy: -167.517332 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -575.657831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.657831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657831 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.630 local terms energy: -179.507092 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -557.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826465 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -158.491 Base-Backbone interact. energy: 0.471 local terms energy: -174.320789 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -408.529232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.529232 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.122 local terms energy: -140.082551 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -457.249775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.249775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.249775 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -134.587 Base-Backbone interact. energy: 1.885 local terms energy: -157.882660 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -230.978701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.978701 (E_RNA) where: Base-Base interactions energy: -123.007 where: short stacking energy: -74.141 Base-Backbone interact. energy: 4.420 local terms energy: -112.391095 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -728.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.007107 (E_RNA) where: Base-Base interactions energy: -518.820 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.299 local terms energy: -208.888424 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -719.112270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.112270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.112270 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -214.659 Base-Backbone interact. energy: 1.920 local terms energy: -207.368021 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -661.520496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.520496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.520496 (E_RNA) where: Base-Base interactions energy: -473.433 where: short stacking energy: -200.428 Base-Backbone interact. energy: 0.112 local terms energy: -188.198924 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -633.377512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.377512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.377512 (E_RNA) where: Base-Base interactions energy: -457.831 where: short stacking energy: -187.389 Base-Backbone interact. energy: -0.476 local terms energy: -175.070417 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -25.823 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -598.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418411 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -181.623 Base-Backbone interact. energy: 0.859 local terms energy: -171.283439 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.079528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079528 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -170.947 Base-Backbone interact. energy: -1.174 local terms energy: -174.448693 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -21.640 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -553.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670183 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -163.704 Base-Backbone interact. energy: 0.243 local terms energy: -168.380694 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -462.194613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.194613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194613 (E_RNA) where: Base-Base interactions energy: -309.147 where: short stacking energy: -129.089 Base-Backbone interact. energy: -1.180 local terms energy: -151.868504 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -387.859543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859543 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -115.164 Base-Backbone interact. energy: -1.479 local terms energy: -131.626455 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -21.677 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -227.118879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118879 (E_RNA) where: Base-Base interactions energy: -116.710 where: short stacking energy: -70.718 Base-Backbone interact. energy: 1.415 local terms energy: -111.823521 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -724.917918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.917918 (E_RNA) where: Base-Base interactions energy: -517.670 where: short stacking energy: -213.434 Base-Backbone interact. energy: 1.578 local terms energy: -208.825355 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -721.993103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.993103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.993103 (E_RNA) where: Base-Base interactions energy: -523.286 where: short stacking energy: -212.398 Base-Backbone interact. energy: -0.130 local terms energy: -198.577676 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -30.154 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -658.001474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.001474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.001474 (E_RNA) where: Base-Base interactions energy: -461.197 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.946 local terms energy: -195.857986 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -649.034043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.034043 (E_RNA) where: Base-Base interactions energy: -455.230 where: short stacking energy: -182.001 Base-Backbone interact. energy: -0.848 local terms energy: -192.956438 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -53.712 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925716 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -164.513 Base-Backbone interact. energy: 1.497 local terms energy: -170.289423 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -517.894319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894319 (E_RNA) where: Base-Base interactions energy: -363.627 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.539 local terms energy: -152.728526 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.482 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: 292 Temperature: 1.200000 Total energy: -576.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392337 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.370 local terms energy: -177.478109 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -463.451213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.451213 (E_RNA) where: Base-Base interactions energy: -318.373 where: short stacking energy: -151.802 Base-Backbone interact. energy: 0.511 local terms energy: -145.589155 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -428.566932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.566932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566932 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.795 local terms energy: -126.758730 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -241.942391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.942391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.942391 (E_RNA) where: Base-Base interactions energy: -115.776 where: short stacking energy: -69.217 Base-Backbone interact. energy: 0.657 local terms energy: -126.824320 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -723.288933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.288933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.288933 (E_RNA) where: Base-Base interactions energy: -511.079 where: short stacking energy: -214.093 Base-Backbone interact. energy: -0.551 local terms energy: -211.658713 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -728.596654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.596654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.596654 (E_RNA) where: Base-Base interactions energy: -518.031 where: short stacking energy: -225.226 Base-Backbone interact. energy: -0.682 local terms energy: -209.883372 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -656.304481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.304481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.304481 (E_RNA) where: Base-Base interactions energy: -455.856 where: short stacking energy: -200.088 Base-Backbone interact. energy: -0.414 local terms energy: -200.034946 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -56.701 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -675.855430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.855430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.855430 (E_RNA) where: Base-Base interactions energy: -486.230 where: short stacking energy: -202.475 Base-Backbone interact. energy: -0.360 local terms energy: -189.265026 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.987 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -580.197853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197853 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.444 local terms energy: -181.541401 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -603.485529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.485529 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.269 local terms energy: -173.431019 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -56.553 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -515.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756155 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.519 local terms energy: -161.187855 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -463.647596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.647596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.647596 (E_RNA) where: Base-Base interactions energy: -305.635 where: short stacking energy: -151.356 Base-Backbone interact. energy: -1.431 local terms energy: -156.581332 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -39.672 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -411.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.352230 (E_RNA) where: Base-Base interactions energy: -265.613 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.853 local terms energy: -144.886111 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -181.596466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.596466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.596466 (E_RNA) where: Base-Base interactions energy: -66.338 where: short stacking energy: -48.158 Base-Backbone interact. energy: -0.708 local terms energy: -114.550781 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.844 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -730.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.013557 (E_RNA) where: Base-Base interactions energy: -517.110 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.085 local terms energy: -212.817990 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -720.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.671826 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -200.670 Base-Backbone interact. energy: -1.267 local terms energy: -196.126719 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -54.812 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -673.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.303016 (E_RNA) where: Base-Base interactions energy: -475.260 where: short stacking energy: -182.496 Base-Backbone interact. energy: -0.966 local terms energy: -197.077681 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.181 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -636.632599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.632599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632599 (E_RNA) where: Base-Base interactions energy: -452.756 where: short stacking energy: -183.995 Base-Backbone interact. energy: -0.107 local terms energy: -183.770075 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -54.389 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -618.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139962 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.840 local terms energy: -193.240945 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -562.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332724 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.211 local terms energy: -181.265365 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -46.328 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -519.004572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004572 (E_RNA) where: Base-Base interactions energy: -360.912 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.606 local terms energy: -157.486566 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -472.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584455 (E_RNA) where: Base-Base interactions energy: -326.095 where: short stacking energy: -146.881 Base-Backbone interact. energy: 0.425 local terms energy: -146.914611 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -423.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.679217 (E_RNA) where: Base-Base interactions energy: -274.194 where: short stacking energy: -114.180 Base-Backbone interact. energy: -1.519 local terms energy: -147.966218 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -23.171 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -183.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200481 (E_RNA) where: Base-Base interactions energy: -83.063 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.571 local terms energy: -99.566035 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: 0.568 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -730.489463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.489463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.489463 (E_RNA) where: Base-Base interactions energy: -514.217 where: short stacking energy: -213.831 Base-Backbone interact. energy: -1.523 local terms energy: -214.750224 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -720.251747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.251747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.251747 (E_RNA) where: Base-Base interactions energy: -506.633 where: short stacking energy: -210.117 Base-Backbone interact. energy: -0.236 local terms energy: -213.382477 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -665.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.544916 (E_RNA) where: Base-Base interactions energy: -475.368 where: short stacking energy: -198.381 Base-Backbone interact. energy: 0.613 local terms energy: -190.790062 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -631.302519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.302519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.302519 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -183.931 Base-Backbone interact. energy: -0.633 local terms energy: -192.721743 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -607.215672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215672 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.209 local terms energy: -187.745193 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -29.216 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.874308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874308 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.324 local terms energy: -166.453223 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -551.494420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494420 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -155.108 Base-Backbone interact. energy: 1.537 local terms energy: -163.819981 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -44.195 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -432.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.313139 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.689 local terms energy: -140.688549 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -27.720 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: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -466.447806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.447806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447806 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.349 local terms energy: -156.447638 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -175.898412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.898412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.898412 (E_RNA) where: Base-Base interactions energy: -68.236 where: short stacking energy: -59.055 Base-Backbone interact. energy: 1.014 local terms energy: -108.676048 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -723.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.491032 (E_RNA) where: Base-Base interactions energy: -514.664 where: short stacking energy: -210.101 Base-Backbone interact. energy: -0.200 local terms energy: -208.627281 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -63.717 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -726.646606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.646606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.646606 (E_RNA) where: Base-Base interactions energy: -509.459 where: short stacking energy: -224.451 Base-Backbone interact. energy: -0.386 local terms energy: -216.802194 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -666.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.567564 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -197.236 Base-Backbone interact. energy: -0.490 local terms energy: -199.371903 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -645.276362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.276362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.276362 (E_RNA) where: Base-Base interactions energy: -458.485 where: short stacking energy: -198.205 Base-Backbone interact. energy: -0.857 local terms energy: -185.934111 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.083 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -599.765198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765198 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -182.769 Base-Backbone interact. energy: -0.772 local terms energy: -183.407605 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.266 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -603.437684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437684 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -183.527 Base-Backbone interact. energy: -1.563 local terms energy: -174.851999 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -562.120441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120441 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -180.404 Base-Backbone interact. energy: 1.848 local terms energy: -163.111432 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -437.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777069 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -133.619 Base-Backbone interact. energy: 3.184 local terms energy: -147.870880 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -453.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.277870 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -138.456 Base-Backbone interact. energy: 2.891 local terms energy: -157.844168 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -34.377 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -189.522438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.522438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.522438 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -56.674 Base-Backbone interact. energy: -1.281 local terms energy: -106.292120 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -712.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.869644 (E_RNA) where: Base-Base interactions energy: -497.167 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.285 local terms energy: -215.417592 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -58.763 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -729.152225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.152225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.152225 (E_RNA) where: Base-Base interactions energy: -515.043 where: short stacking energy: -221.619 Base-Backbone interact. energy: -1.243 local terms energy: -212.866107 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -673.951313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.951313 (E_RNA) where: Base-Base interactions energy: -488.528 where: short stacking energy: -215.136 Base-Backbone interact. energy: 0.752 local terms energy: -186.175843 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -640.028768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.028768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.028768 (E_RNA) where: Base-Base interactions energy: -462.092 where: short stacking energy: -191.547 Base-Backbone interact. energy: -0.547 local terms energy: -177.390522 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -20.816 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308279 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.029 local terms energy: -174.505165 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -545.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472309 (E_RNA) where: Base-Base interactions energy: -373.844 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.902 local terms energy: -170.726034 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -46.250 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.189768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189768 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -183.458 Base-Backbone interact. energy: 0.728 local terms energy: -169.946889 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -453.789883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.789883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789883 (E_RNA) where: Base-Base interactions energy: -287.241 where: short stacking energy: -137.867 Base-Backbone interact. energy: 0.018 local terms energy: -166.567255 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -449.100836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.100836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.100836 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.208 local terms energy: -131.229401 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -178.823366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.823366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.823366 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -54.766 Base-Backbone interact. energy: 1.572 local terms energy: -121.776128 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.740 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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -718.831580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.831580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.831580 (E_RNA) where: Base-Base interactions energy: -513.127 where: short stacking energy: -208.632 Base-Backbone interact. energy: 0.159 local terms energy: -205.863503 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -57.073 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -728.515582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.515582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.515582 (E_RNA) where: Base-Base interactions energy: -507.664 where: short stacking energy: -229.213 Base-Backbone interact. energy: -1.577 local terms energy: -219.275002 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -665.473172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.473172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.473172 (E_RNA) where: Base-Base interactions energy: -479.630 where: short stacking energy: -198.694 Base-Backbone interact. energy: -0.564 local terms energy: -185.279175 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -647.331226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.331226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.331226 (E_RNA) where: Base-Base interactions energy: -456.481 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.425 local terms energy: -190.424603 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -547.200984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200984 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.136 local terms energy: -175.048824 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -526.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.563227 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -160.544 Base-Backbone interact. energy: 1.307 local terms energy: -169.505457 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -42.663 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -467.950370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.950370 (E_RNA) where: Base-Base interactions energy: -299.701 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.526 local terms energy: -167.723929 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -496.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.168669 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.432 local terms energy: -152.982655 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -410.972743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.972743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.972743 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -109.068 Base-Backbone interact. energy: -1.024 local terms energy: -131.348215 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -165.068975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.068975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.068975 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -47.534 Base-Backbone interact. energy: 7.822 local terms energy: -89.764118 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: 6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -713.655615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.655615 (E_RNA) where: Base-Base interactions energy: -507.545 where: short stacking energy: -207.679 Base-Backbone interact. energy: -0.237 local terms energy: -205.874421 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -723.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.372403 (E_RNA) where: Base-Base interactions energy: -509.082 where: short stacking energy: -220.388 Base-Backbone interact. energy: -0.125 local terms energy: -214.165203 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -666.385746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.385746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.385746 (E_RNA) where: Base-Base interactions energy: -470.661 where: short stacking energy: -199.934 Base-Backbone interact. energy: -0.101 local terms energy: -195.624108 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -58.690 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -643.762624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.762624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.762624 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -190.395 Base-Backbone interact. energy: -0.012 local terms energy: -196.917625 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -571.572570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572570 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.737 local terms energy: -170.810884 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.387 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -547.097701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097701 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -160.024 Base-Backbone interact. energy: -2.115 local terms energy: -177.828984 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -511.547021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547021 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -161.070 Base-Backbone interact. energy: 0.194 local terms energy: -151.194367 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -510.473529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.473529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.473529 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.453 local terms energy: -161.159395 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -430.031760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.031760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.031760 (E_RNA) where: Base-Base interactions energy: -270.827 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.589 local terms energy: -158.615997 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -174.297164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.297164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.297164 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -50.309 Base-Backbone interact. energy: 0.072 local terms energy: -113.246516 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -2.053 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: 300 Temperature: 0.900000 Total energy: -729.018007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.018007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.018007 (E_RNA) where: Base-Base interactions energy: -530.895 where: short stacking energy: -232.914 Base-Backbone interact. energy: -0.810 local terms energy: -197.313828 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -715.503087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.503087 (E_RNA) where: Base-Base interactions energy: -510.810 where: short stacking energy: -206.301 Base-Backbone interact. energy: -0.223 local terms energy: -204.470945 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -676.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.467511 (E_RNA) where: Base-Base interactions energy: -483.623 where: short stacking energy: -201.818 Base-Backbone interact. energy: -0.323 local terms energy: -192.521161 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -644.279614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.279614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.279614 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -193.667 Base-Backbone interact. energy: -0.373 local terms energy: -181.927593 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -599.556236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556236 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.710 local terms energy: -186.885575 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -535.527128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527128 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.901 local terms energy: -175.073370 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -25.907 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -547.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919379 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.937 local terms energy: -161.009143 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -46.060 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -512.670888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670888 (E_RNA) where: Base-Base interactions energy: -357.616 where: short stacking energy: -165.872 Base-Backbone interact. energy: -1.155 local terms energy: -153.899376 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -410.765483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.765483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.765483 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.408 local terms energy: -143.638809 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -29.573 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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -160.646923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.646923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.646923 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -42.134 Base-Backbone interact. energy: -1.007 local terms energy: -110.605238 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -732.018606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.018606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.018606 (E_RNA) where: Base-Base interactions energy: -522.426 where: short stacking energy: -222.240 Base-Backbone interact. energy: -1.136 local terms energy: -208.456178 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -63.090 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -676.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.937145 (E_RNA) where: Base-Base interactions energy: -478.734 where: short stacking energy: -191.478 Base-Backbone interact. energy: -0.618 local terms energy: -197.585267 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -53.709 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -700.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.659599 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -201.539 Base-Backbone interact. energy: -0.016 local terms energy: -202.349543 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -60.116 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -653.397874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.397874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.397874 (E_RNA) where: Base-Base interactions energy: -469.779 where: short stacking energy: -196.134 Base-Backbone interact. energy: -0.815 local terms energy: -182.804452 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -53.692 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -566.049994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049994 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.622 local terms energy: -158.771352 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -583.798543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798543 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.361 local terms energy: -177.661385 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.052 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -497.954297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.954297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.954297 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -150.003 Base-Backbone interact. energy: 0.512 local terms energy: -151.429488 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -31.869 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -517.165453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.165453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165453 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.664 local terms energy: -144.968558 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -34.763 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -397.674560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.674560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674560 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -124.545 Base-Backbone interact. energy: 0.406 local terms energy: -151.556895 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -193.257122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.257122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.257122 (E_RNA) where: Base-Base interactions energy: -79.165 where: short stacking energy: -61.970 Base-Backbone interact. energy: -0.717 local terms energy: -113.374829 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: 1.636 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: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -732.197135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.197135 (E_RNA) where: Base-Base interactions energy: -506.068 where: short stacking energy: -218.765 Base-Backbone interact. energy: -0.075 local terms energy: -226.054638 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -68.045 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -685.286352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.286352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.286352 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.292 local terms energy: -202.431183 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -29.435 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -705.336660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.336660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.336660 (E_RNA) where: Base-Base interactions energy: -517.047 where: short stacking energy: -214.881 Base-Backbone interact. energy: -1.559 local terms energy: -186.729973 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -26.529 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -652.049156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.049156 (E_RNA) where: Base-Base interactions energy: -465.641 where: short stacking energy: -197.010 Base-Backbone interact. energy: -0.593 local terms energy: -185.815389 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -576.858447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858447 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -168.815 Base-Backbone interact. energy: -1.428 local terms energy: -174.336197 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -561.313254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.313254 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.798 local terms energy: -181.567788 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -46.067 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -530.198334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198334 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.330 local terms energy: -166.343621 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -514.241514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.241514 (E_RNA) where: Base-Base interactions energy: -346.385 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.919 local terms energy: -166.937058 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -385.932596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.932596 (E_RNA) where: Base-Base interactions energy: -243.861 where: short stacking energy: -108.929 Base-Backbone interact. energy: 1.717 local terms energy: -143.788761 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -21.745 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -192.229868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.229868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.229868 (E_RNA) where: Base-Base interactions energy: -55.404 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.446 local terms energy: -136.379790 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -737.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.940720 (E_RNA) where: Base-Base interactions energy: -530.479 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.108 local terms energy: -207.353970 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -703.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.015504 (E_RNA) where: Base-Base interactions energy: -494.233 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.615 local terms energy: -208.167185 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -656.313541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.313541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313541 (E_RNA) where: Base-Base interactions energy: -467.665 where: short stacking energy: -187.202 Base-Backbone interact. energy: -0.224 local terms energy: -188.423934 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -650.587519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.587519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.587519 (E_RNA) where: Base-Base interactions energy: -455.891 where: short stacking energy: -184.669 Base-Backbone interact. energy: -0.631 local terms energy: -194.066010 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -50.425 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.422245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422245 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -169.565 Base-Backbone interact. energy: -2.470 local terms energy: -176.349497 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -568.100427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100427 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -163.595 Base-Backbone interact. energy: -1.027 local terms energy: -167.502076 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -526.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578997 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.376 local terms energy: -171.376528 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -41.387 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -550.829465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829465 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.789 local terms energy: -167.352663 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -42.029 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -385.420276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.420276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.420276 (E_RNA) where: Base-Base interactions energy: -254.149 where: short stacking energy: -125.858 Base-Backbone interact. energy: -2.346 local terms energy: -128.925537 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -198.361953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361953 (E_RNA) where: Base-Base interactions energy: -90.031 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.558 local terms energy: -107.773011 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -717.964328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.964328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.964328 (E_RNA) where: Base-Base interactions energy: -506.826 where: short stacking energy: -212.730 Base-Backbone interact. energy: -0.365 local terms energy: -210.772945 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -719.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.270678 (E_RNA) where: Base-Base interactions energy: -514.122 where: short stacking energy: -218.428 Base-Backbone interact. energy: 0.471 local terms energy: -205.619738 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -646.030508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.030508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.030508 (E_RNA) where: Base-Base interactions energy: -455.646 where: short stacking energy: -188.066 Base-Backbone interact. energy: -1.068 local terms energy: -189.316353 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -650.610910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.610910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.610910 (E_RNA) where: Base-Base interactions energy: -465.175 where: short stacking energy: -194.887 Base-Backbone interact. energy: 0.265 local terms energy: -185.701123 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -589.561569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561569 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.092 local terms energy: -182.856817 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -583.364514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.364514 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -185.352 Base-Backbone interact. energy: -0.338 local terms energy: -182.186440 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -536.519751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519751 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -165.992 Base-Backbone interact. energy: -1.561 local terms energy: -173.508361 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -502.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.302151 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -141.223 Base-Backbone interact. energy: -1.312 local terms energy: -148.375463 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -370.651209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.651209 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -97.368 Base-Backbone interact. energy: 0.576 local terms energy: -129.917390 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -13.211 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -192.917326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.917326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.917326 (E_RNA) where: Base-Base interactions energy: -74.566 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.311 local terms energy: -118.040248 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -719.282578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.282578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.282578 (E_RNA) where: Base-Base interactions energy: -511.730 where: short stacking energy: -205.031 Base-Backbone interact. energy: -0.160 local terms energy: -207.392904 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -722.230242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.230242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.230242 (E_RNA) where: Base-Base interactions energy: -520.464 where: short stacking energy: -221.612 Base-Backbone interact. energy: -0.013 local terms energy: -201.752726 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -645.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.934842 (E_RNA) where: Base-Base interactions energy: -453.565 where: short stacking energy: -192.111 Base-Backbone interact. energy: 3.304 local terms energy: -195.674076 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -660.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.577804 (E_RNA) where: Base-Base interactions energy: -454.913 where: short stacking energy: -194.322 Base-Backbone interact. energy: 0.132 local terms energy: -205.795901 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.979307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979307 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -166.665 Base-Backbone interact. energy: -2.185 local terms energy: -185.723885 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.718 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.054110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054110 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.657 local terms energy: -167.823995 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -507.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047107 (E_RNA) where: Base-Base interactions energy: -349.379 where: short stacking energy: -150.674 Base-Backbone interact. energy: -1.308 local terms energy: -156.360122 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.405 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -535.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.689261 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -163.475 Base-Backbone interact. energy: -1.547 local terms energy: -150.588612 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -22.424 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -347.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.406565 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.305 local terms energy: -126.537373 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -164.341862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.341862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.341862 (E_RNA) where: Base-Base interactions energy: -61.822 where: short stacking energy: -60.808 Base-Backbone interact. energy: -0.954 local terms energy: -101.565846 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -712.729105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.729105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.729105 (E_RNA) where: Base-Base interactions energy: -507.571 where: short stacking energy: -205.573 Base-Backbone interact. energy: -1.190 local terms energy: -203.967861 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -24.903 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -719.252080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.252080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.252080 (E_RNA) where: Base-Base interactions energy: -512.958 where: short stacking energy: -219.497 Base-Backbone interact. energy: 0.024 local terms energy: -206.317993 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -655.946405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.946405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.946405 (E_RNA) where: Base-Base interactions energy: -470.376 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.645 local terms energy: -184.925097 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -53.561 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -641.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.561134 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -187.115 Base-Backbone interact. energy: 0.463 local terms energy: -192.830828 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -594.632389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632389 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.295 local terms energy: -183.577330 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -561.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914632 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -171.122 Base-Backbone interact. energy: 1.345 local terms energy: -154.693604 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -40.546 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -530.529416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.529416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529416 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -147.999 Base-Backbone interact. energy: -1.979 local terms energy: -162.663481 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -487.968554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.968554 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.942 local terms energy: -168.452736 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -369.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515956 (E_RNA) where: Base-Base interactions energy: -240.820 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.598 local terms energy: -128.098455 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -203.408757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.408757 (E_RNA) where: Base-Base interactions energy: -89.831 where: short stacking energy: -65.727 Base-Backbone interact. energy: -1.053 local terms energy: -112.525474 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -722.230989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.230989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.230989 (E_RNA) where: Base-Base interactions energy: -514.898 where: short stacking energy: -208.826 Base-Backbone interact. energy: -0.428 local terms energy: -206.904659 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -671.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.581574 (E_RNA) where: Base-Base interactions energy: -479.637 where: short stacking energy: -201.707 Base-Backbone interact. energy: -0.129 local terms energy: -191.815760 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -711.267182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.267182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.267182 (E_RNA) where: Base-Base interactions energy: -508.391 where: short stacking energy: -219.448 Base-Backbone interact. energy: -0.662 local terms energy: -202.214823 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -62.195 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -626.157708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.157708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.157708 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -187.585 Base-Backbone interact. energy: -0.007 local terms energy: -178.457141 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -54.581 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.743098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743098 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.384 local terms energy: -170.318705 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.236 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -583.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619249 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -180.587 Base-Backbone interact. energy: 0.242 local terms energy: -176.865129 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -509.275816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.275816 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -151.686 Base-Backbone interact. energy: -1.747 local terms energy: -152.682810 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -30.771 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -534.393828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393828 (E_RNA) where: Base-Base interactions energy: -369.770 where: short stacking energy: -176.925 Base-Backbone interact. energy: 5.130 local terms energy: -169.754029 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -404.544295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.544295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.544295 (E_RNA) where: Base-Base interactions energy: -274.193 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.302 local terms energy: -130.048720 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -167.980462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.980462 (E_RNA) where: Base-Base interactions energy: -72.056 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.587 local terms energy: -95.337711 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -707.948306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.948306 (E_RNA) where: Base-Base interactions energy: -512.905 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.402 local terms energy: -194.641364 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -29.094 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -672.592778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.592778 (E_RNA) where: Base-Base interactions energy: -484.786 where: short stacking energy: -196.514 Base-Backbone interact. energy: -0.338 local terms energy: -187.468963 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -714.298983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.298983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.298983 (E_RNA) where: Base-Base interactions energy: -501.104 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.518 local terms energy: -212.677012 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -32.434 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -631.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.353524 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -179.326 Base-Backbone interact. energy: 0.433 local terms energy: -198.641670 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -606.438128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438128 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -166.206 Base-Backbone interact. energy: -1.578 local terms energy: -177.660280 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -31.576 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -575.988882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988882 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.151 local terms energy: -181.006328 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -535.674632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674632 (E_RNA) where: Base-Base interactions energy: -365.380 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.409 local terms energy: -169.885828 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -33.561 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -495.162327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.162327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.162327 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.903 local terms energy: -148.177498 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -30.835 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -405.291643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291643 (E_RNA) where: Base-Base interactions energy: -276.636 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.183 local terms energy: -128.472800 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -172.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.224249 (E_RNA) where: Base-Base interactions energy: -48.373 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.140 local terms energy: -123.711066 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -728.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.575500 (E_RNA) where: Base-Base interactions energy: -534.111 where: short stacking energy: -208.641 Base-Backbone interact. energy: -0.699 local terms energy: -193.765924 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -719.268185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.268185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.268185 (E_RNA) where: Base-Base interactions energy: -505.727 where: short stacking energy: -222.429 Base-Backbone interact. energy: -0.145 local terms energy: -213.395823 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -671.232800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.232800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.232800 (E_RNA) where: Base-Base interactions energy: -485.973 where: short stacking energy: -202.380 Base-Backbone interact. energy: 0.917 local terms energy: -186.177456 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -56.489 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -612.825714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825714 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -198.513 Base-Backbone interact. energy: -0.278 local terms energy: -181.067177 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -605.069137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069137 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -179.674 Base-Backbone interact. energy: 1.141 local terms energy: -168.571767 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -554.726310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726310 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.156 local terms energy: -170.511849 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -525.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.708322 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -156.265 Base-Backbone interact. energy: 0.096 local terms energy: -158.131112 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -489.871625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871625 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -144.720 Base-Backbone interact. energy: 1.960 local terms energy: -148.858510 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -405.463566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.463566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463566 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.406 local terms energy: -138.326863 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -191.424681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.424681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.424681 (E_RNA) where: Base-Base interactions energy: -93.900 where: short stacking energy: -63.889 Base-Backbone interact. energy: -1.570 local terms energy: -95.954649 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -719.468736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.468736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.468736 (E_RNA) where: Base-Base interactions energy: -506.755 where: short stacking energy: -209.941 Base-Backbone interact. energy: -0.841 local terms energy: -211.872412 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -63.273 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -719.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.286819 (E_RNA) where: Base-Base interactions energy: -522.961 where: short stacking energy: -211.764 Base-Backbone interact. energy: -1.191 local terms energy: -195.135403 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -663.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.267338 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.365 local terms energy: -181.464487 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -56.012 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -631.514572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.514572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.514572 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -191.916 Base-Backbone interact. energy: -1.088 local terms energy: -182.409392 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -51.508 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -598.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729916 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -188.034 Base-Backbone interact. energy: -1.394 local terms energy: -168.624520 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -573.532072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532072 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.039 local terms energy: -160.344408 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -45.566 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -505.473978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473978 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.438 local terms energy: -148.453291 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -493.930540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930540 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.409 local terms energy: -142.069454 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -436.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.396035 (E_RNA) where: Base-Base interactions energy: -281.732 where: short stacking energy: -127.687 Base-Backbone interact. energy: -2.125 local terms energy: -152.538766 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -172.883400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.883400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.883400 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -51.868 Base-Backbone interact. energy: 5.170 local terms energy: -124.826546 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -748.102900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.102900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.102900 (E_RNA) where: Base-Base interactions energy: -523.376 where: short stacking energy: -229.025 Base-Backbone interact. energy: -2.698 local terms energy: -222.029062 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -700.970214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.970214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.970214 (E_RNA) where: Base-Base interactions energy: -513.116 where: short stacking energy: -195.994 Base-Backbone interact. energy: -1.192 local terms energy: -186.662304 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -664.715537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.715537 (E_RNA) where: Base-Base interactions energy: -472.315 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.241 local terms energy: -192.158848 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -649.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.914421 (E_RNA) where: Base-Base interactions energy: -455.932 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.061 local terms energy: -193.921410 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -604.202268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202268 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -181.281 Base-Backbone interact. energy: -2.369 local terms energy: -183.096849 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.201004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201004 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -177.976 Base-Backbone interact. energy: -0.682 local terms energy: -178.646383 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -39.491 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -474.828781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.828781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828781 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.263 local terms energy: -157.436508 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -500.293174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.293174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.293174 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.595 local terms energy: -168.924387 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -33.549 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -425.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.550175 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.974 local terms energy: -140.000354 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -22.558 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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -162.031971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.031971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.031971 (E_RNA) where: Base-Base interactions energy: -58.012 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.283 local terms energy: -103.737223 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -732.758253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.758253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.758253 (E_RNA) where: Base-Base interactions energy: -512.638 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.420 local terms energy: -219.701063 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -700.025755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.025755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.025755 (E_RNA) where: Base-Base interactions energy: -501.621 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.446 local terms energy: -197.958740 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -650.189191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.189191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.189191 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -207.444 Base-Backbone interact. energy: 1.440 local terms energy: -192.826803 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -52.922 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: 312 Temperature: 1.050000 Total energy: -644.898842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.898842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.898842 (E_RNA) where: Base-Base interactions energy: -451.788 where: short stacking energy: -189.073 Base-Backbone interact. energy: -0.242 local terms energy: -192.869075 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -604.311244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311244 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -168.099 Base-Backbone interact. energy: -2.003 local terms energy: -190.328426 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -48.582 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -576.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089379 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.203 local terms energy: -190.365228 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -51.915 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: 312 Temperature: 1.200000 Total energy: -511.765509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.765509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.765509 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.331 local terms energy: -150.039509 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -456.388152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388152 (E_RNA) where: Base-Base interactions energy: -299.100 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.664 local terms energy: -156.623537 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -41.800 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -411.682644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.682644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682644 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.685 local terms energy: -142.978776 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -167.168119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.168119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.168119 (E_RNA) where: Base-Base interactions energy: -64.241 where: short stacking energy: -55.983 Base-Backbone interact. energy: 0.234 local terms energy: -103.161620 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -742.958305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.958305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958305 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -224.199 Base-Backbone interact. energy: -1.044 local terms energy: -216.267490 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -33.083 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -718.775866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.775866 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -216.246 Base-Backbone interact. energy: -0.997 local terms energy: -200.450391 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -644.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.449095 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -201.611 Base-Backbone interact. energy: -0.021 local terms energy: -193.861016 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -650.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.557851 (E_RNA) where: Base-Base interactions energy: -454.014 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.466 local terms energy: -196.078361 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -592.676879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.676879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676879 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -181.152 Base-Backbone interact. energy: -1.131 local terms energy: -170.036132 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -43.316 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.568298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568298 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.878 local terms energy: -179.096489 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -37.802 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: 313 Temperature: 1.200000 Total energy: -515.373665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373665 (E_RNA) where: Base-Base interactions energy: -354.149 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.624 local terms energy: -160.600103 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -37.335 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -441.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.002133 (E_RNA) where: Base-Base interactions energy: -297.981 where: short stacking energy: -136.424 Base-Backbone interact. energy: -1.603 local terms energy: -141.417917 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -434.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218515 (E_RNA) where: Base-Base interactions energy: -294.248 where: short stacking energy: -131.079 Base-Backbone interact. energy: -1.885 local terms energy: -138.086094 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -171.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.711451 (E_RNA) where: Base-Base interactions energy: -59.499 where: short stacking energy: -58.610 Base-Backbone interact. energy: -0.426 local terms energy: -111.786193 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -728.507142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.507142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.507142 (E_RNA) where: Base-Base interactions energy: -521.636 where: short stacking energy: -228.071 Base-Backbone interact. energy: -0.037 local terms energy: -206.833583 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -67.438 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -706.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.244096 (E_RNA) where: Base-Base interactions energy: -495.429 where: short stacking energy: -208.338 Base-Backbone interact. energy: -1.026 local terms energy: -209.788703 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -654.457148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.457148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457148 (E_RNA) where: Base-Base interactions energy: -461.743 where: short stacking energy: -203.019 Base-Backbone interact. energy: -1.471 local terms energy: -191.242504 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -642.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.709773 (E_RNA) where: Base-Base interactions energy: -460.125 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.242 local terms energy: -182.342223 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.809 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -614.887307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.887307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887307 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -173.532 Base-Backbone interact. energy: 0.231 local terms energy: -174.151296 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.021479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021479 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -183.230 Base-Backbone interact. energy: 0.136 local terms energy: -165.515113 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -526.633857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633857 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.355 local terms energy: -163.827871 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -458.548093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.548093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.548093 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -123.645 Base-Backbone interact. energy: -0.807 local terms energy: -146.948510 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -414.610677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.610677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.610677 (E_RNA) where: Base-Base interactions energy: -268.077 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.437 local terms energy: -146.096339 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -24.121 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -174.620477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.620477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.620477 (E_RNA) where: Base-Base interactions energy: -76.245 where: short stacking energy: -74.011 Base-Backbone interact. energy: -1.626 local terms energy: -96.748585 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -737.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.668171 (E_RNA) where: Base-Base interactions energy: -521.022 where: short stacking energy: -222.494 Base-Backbone interact. energy: -0.125 local terms energy: -216.521121 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -64.138 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -708.069768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.069768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.069768 (E_RNA) where: Base-Base interactions energy: -510.971 where: short stacking energy: -210.909 Base-Backbone interact. energy: -0.593 local terms energy: -196.506082 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -665.965901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.965901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.965901 (E_RNA) where: Base-Base interactions energy: -463.406 where: short stacking energy: -203.110 Base-Backbone interact. energy: -0.155 local terms energy: -202.405017 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -61.032 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -643.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.505093 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.563 local terms energy: -194.818152 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -52.891 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -614.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.865233 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.942 local terms energy: -176.164788 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -569.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908216 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -153.902 Base-Backbone interact. energy: -1.072 local terms energy: -167.007727 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -41.239 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -535.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010751 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -140.904 Base-Backbone interact. energy: 0.746 local terms energy: -172.381128 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -443.847698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.847698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847698 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.788 local terms energy: -150.597928 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -386.962091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962091 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -102.570 Base-Backbone interact. energy: -0.594 local terms energy: -138.325323 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -174.066118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.066118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.066118 (E_RNA) where: Base-Base interactions energy: -73.581 where: short stacking energy: -61.551 Base-Backbone interact. energy: 0.310 local terms energy: -100.795353 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -729.551433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.551433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.551433 (E_RNA) where: Base-Base interactions energy: -513.919 where: short stacking energy: -217.431 Base-Backbone interact. energy: -0.336 local terms energy: -215.296164 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.843 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -713.597675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.597675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.597675 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -212.436 Base-Backbone interact. energy: -0.127 local terms energy: -200.184638 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -57.613 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -652.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.869469 (E_RNA) where: Base-Base interactions energy: -459.347 where: short stacking energy: -208.072 Base-Backbone interact. energy: -0.120 local terms energy: -193.402039 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -57.341 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -657.605904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.605904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.605904 (E_RNA) where: Base-Base interactions energy: -470.268 where: short stacking energy: -194.075 Base-Backbone interact. energy: -0.326 local terms energy: -187.011964 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.155 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -575.009201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009201 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.120 local terms energy: -159.658178 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -10.029 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.164540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164540 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -162.974 Base-Backbone interact. energy: -1.175 local terms energy: -159.234510 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -544.112857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112857 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -159.211 Base-Backbone interact. energy: -1.148 local terms energy: -173.594654 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -43.792 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -466.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.215796 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.454 local terms energy: -154.539153 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -351.450673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450673 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -94.795 Base-Backbone interact. energy: 2.256 local terms energy: -148.874674 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -16.623 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -233.701662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701662 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -63.454 Base-Backbone interact. energy: -2.071 local terms energy: -114.863743 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -5.268 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: 317 Temperature: 0.900000 Total energy: -732.454836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.454836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.454836 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -218.664 Base-Backbone interact. energy: -0.694 local terms energy: -218.622418 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -64.561 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -709.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804112 (E_RNA) where: Base-Base interactions energy: -514.189 where: short stacking energy: -205.716 Base-Backbone interact. energy: -1.041 local terms energy: -194.574045 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -57.329 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -660.233215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.233215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.233215 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -205.088 Base-Backbone interact. energy: -0.434 local terms energy: -205.160950 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -59.322 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -663.690919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.690919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.690919 (E_RNA) where: Base-Base interactions energy: -468.254 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.206 local terms energy: -195.231294 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -51.358 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -576.459263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459263 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.203 local terms energy: -167.611276 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -576.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072842 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -153.352 Base-Backbone interact. energy: -1.413 local terms energy: -165.242864 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -537.292132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292132 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.230 local terms energy: -160.704666 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -457.371588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.371588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.371588 (E_RNA) where: Base-Base interactions energy: -289.309 where: short stacking energy: -142.593 Base-Backbone interact. energy: -1.522 local terms energy: -166.540300 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -41.496 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -375.260608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.260608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.260608 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.508 local terms energy: -143.538010 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -225.863944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.863944 (E_RNA) where: Base-Base interactions energy: -108.772 where: short stacking energy: -58.489 Base-Backbone interact. energy: 1.548 local terms energy: -118.639461 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -742.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.208021 (E_RNA) where: Base-Base interactions energy: -526.022 where: short stacking energy: -225.046 Base-Backbone interact. energy: -0.745 local terms energy: -215.441957 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -712.741870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.741870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.741870 (E_RNA) where: Base-Base interactions energy: -510.239 where: short stacking energy: -212.615 Base-Backbone interact. energy: -0.596 local terms energy: -201.906379 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -670.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.934593 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -181.891 Base-Backbone interact. energy: -0.273 local terms energy: -201.998085 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -631.577671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.577671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.577671 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -198.946 Base-Backbone interact. energy: -1.112 local terms energy: -187.316836 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -586.096924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.096924 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -166.980 Base-Backbone interact. energy: -1.203 local terms energy: -161.049981 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -550.605891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605891 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -162.963 Base-Backbone interact. energy: -1.201 local terms energy: -170.122137 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.939 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: 318 Temperature: 1.200000 Total energy: -532.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900463 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -150.817 Base-Backbone interact. energy: -1.626 local terms energy: -156.412030 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -424.029740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.029740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.029740 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -115.082 Base-Backbone interact. energy: -1.297 local terms energy: -149.289289 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -30.770 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -318.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.016635 (E_RNA) where: Base-Base interactions energy: -201.803 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.680 local terms energy: -115.534552 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -6.960 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -235.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.895948 (E_RNA) where: Base-Base interactions energy: -125.440 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.344 local terms energy: -110.111692 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -724.292317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.292317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.292317 (E_RNA) where: Base-Base interactions energy: -503.015 where: short stacking energy: -219.511 Base-Backbone interact. energy: -2.042 local terms energy: -219.234887 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -67.131 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -709.370224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.370224 (E_RNA) where: Base-Base interactions energy: -502.075 where: short stacking energy: -206.192 Base-Backbone interact. energy: -1.923 local terms energy: -205.372564 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -665.879054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.879054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.879054 (E_RNA) where: Base-Base interactions energy: -479.670 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.126 local terms energy: -186.083274 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -57.296 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -634.748166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.748166 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -184.849 Base-Backbone interact. energy: -1.179 local terms energy: -204.716892 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -59.056 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -600.822402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822402 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.872 local terms energy: -183.233222 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -533.648909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648909 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -160.001 Base-Backbone interact. energy: 1.057 local terms energy: -152.834952 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -539.084310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084310 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.962 local terms energy: -160.485963 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.748 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -406.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.146860 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -104.523 Base-Backbone interact. energy: 2.115 local terms energy: -150.473862 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -358.277007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.277007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.277007 (E_RNA) where: Base-Base interactions energy: -219.659 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.627 local terms energy: -137.990671 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -228.577236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.577236 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.351 local terms energy: -117.753946 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -14.643 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -728.142284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.142284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.142284 (E_RNA) where: Base-Base interactions energy: -503.020 where: short stacking energy: -218.421 Base-Backbone interact. energy: 0.145 local terms energy: -225.267368 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -693.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.546239 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.339 local terms energy: -205.607647 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -58.532 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -672.698695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.698695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.698695 (E_RNA) where: Base-Base interactions energy: -469.531 where: short stacking energy: -195.676 Base-Backbone interact. energy: -0.252 local terms energy: -202.915801 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -647.577290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.577290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.577290 (E_RNA) where: Base-Base interactions energy: -463.201 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.629 local terms energy: -183.747433 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -30.085 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -588.301422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301422 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -162.436 Base-Backbone interact. energy: -1.377 local terms energy: -165.474320 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -20.513 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -545.865411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865411 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.289 local terms energy: -163.242752 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -555.753409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753409 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -167.302 Base-Backbone interact. energy: 0.436 local terms energy: -169.692642 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -434.465536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.465536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.465536 (E_RNA) where: Base-Base interactions energy: -293.900 where: short stacking energy: -141.397 Base-Backbone interact. energy: 0.245 local terms energy: -140.809767 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -343.339705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339705 (E_RNA) where: Base-Base interactions energy: -205.729 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.425 local terms energy: -137.185109 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -232.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.272840 (E_RNA) where: Base-Base interactions energy: -106.618 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.619 local terms energy: -125.035446 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -730.478761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.478761 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -216.315 Base-Backbone interact. energy: -0.042 local terms energy: -212.569286 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -67.710 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -711.249862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.249862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.249862 (E_RNA) where: Base-Base interactions energy: -505.536 where: short stacking energy: -206.011 Base-Backbone interact. energy: -0.979 local terms energy: -204.733911 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -661.921594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.921594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.921594 (E_RNA) where: Base-Base interactions energy: -468.732 where: short stacking energy: -201.843 Base-Backbone interact. energy: -0.120 local terms energy: -193.070171 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -640.418852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.418852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.418852 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -196.351 Base-Backbone interact. energy: -1.267 local terms energy: -173.642925 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -622.296067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.296067 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.414 local terms energy: -180.642597 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -53.236 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.260819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260819 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.824 local terms energy: -168.414026 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.681661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.681661 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -166.651 Base-Backbone interact. energy: 0.392 local terms energy: -167.749378 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -403.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367501 (E_RNA) where: Base-Base interactions energy: -254.542 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.589 local terms energy: -148.236932 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -375.790182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.790182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.790182 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -100.832 Base-Backbone interact. energy: -1.428 local terms energy: -133.214275 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -229.605301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.605301 (E_RNA) where: Base-Base interactions energy: -118.698 where: short stacking energy: -72.329 Base-Backbone interact. energy: 1.824 local terms energy: -112.730750 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.674 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: 322 Temperature: 0.900000 Total energy: -744.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.979528 (E_RNA) where: Base-Base interactions energy: -532.092 where: short stacking energy: -222.417 Base-Backbone interact. energy: -0.497 local terms energy: -212.390521 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -713.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500141 (E_RNA) where: Base-Base interactions energy: -513.252 where: short stacking energy: -209.880 Base-Backbone interact. energy: -1.391 local terms energy: -198.857385 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -658.832591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.832591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.832591 (E_RNA) where: Base-Base interactions energy: -467.610 where: short stacking energy: -194.959 Base-Backbone interact. energy: 0.695 local terms energy: -191.917921 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -634.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.722673 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -186.191 Base-Backbone interact. energy: -1.366 local terms energy: -195.587873 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -629.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.118294 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.950 local terms energy: -187.746918 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -568.831828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831828 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.744 local terms energy: -184.193972 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -557.435637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435637 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -158.687 Base-Backbone interact. energy: 0.622 local terms energy: -176.377202 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -46.902 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -421.920431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.920431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.920431 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.108 local terms energy: -157.176436 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -392.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601253 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.407 local terms energy: -129.475515 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -18.748 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -220.075420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.075420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075420 (E_RNA) where: Base-Base interactions energy: -103.182 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.764 local terms energy: -116.129674 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -741.554977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.554977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.554977 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.495 local terms energy: -217.677346 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -63.841 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -711.787470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.787470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.787470 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -212.493 Base-Backbone interact. energy: -0.708 local terms energy: -190.052650 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -55.651 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -656.326293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.326293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.326293 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.198 local terms energy: -189.089039 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.526 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -632.456483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.456483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.456483 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -193.197 Base-Backbone interact. energy: -1.348 local terms energy: -192.696388 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -622.623094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.623094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.623094 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.967 local terms energy: -186.777226 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -539.065928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.065928 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.551 local terms energy: -175.777948 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -531.742520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742520 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.072 local terms energy: -168.485377 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -453.657010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.657010 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -130.539 Base-Backbone interact. energy: 0.901 local terms energy: -150.936950 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -331.877980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.877980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877980 (E_RNA) where: Base-Base interactions energy: -208.346 where: short stacking energy: -90.946 Base-Backbone interact. energy: 1.235 local terms energy: -124.767450 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -16.802 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -220.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.678409 (E_RNA) where: Base-Base interactions energy: -109.924 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.378 local terms energy: -110.376353 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -729.688070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.688070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.688070 (E_RNA) where: Base-Base interactions energy: -512.815 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.649 local terms energy: -216.223315 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -704.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.374798 (E_RNA) where: Base-Base interactions energy: -509.687 where: short stacking energy: -210.911 Base-Backbone interact. energy: -0.788 local terms energy: -193.899714 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -20.989 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -641.766728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.766728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.766728 (E_RNA) where: Base-Base interactions energy: -447.968 where: short stacking energy: -191.378 Base-Backbone interact. energy: -0.883 local terms energy: -192.915612 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -649.874786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.874786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.874786 (E_RNA) where: Base-Base interactions energy: -452.096 where: short stacking energy: -183.750 Base-Backbone interact. energy: -0.208 local terms energy: -197.571165 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -48.723 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -624.650926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.650926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.650926 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -188.972 Base-Backbone interact. energy: -0.612 local terms energy: -182.078134 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -529.552653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552653 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -159.884 Base-Backbone interact. energy: -1.251 local terms energy: -174.539088 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -35.191 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -540.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143508 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -158.797 Base-Backbone interact. energy: -1.989 local terms energy: -164.203289 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -443.303715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.303715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.303715 (E_RNA) where: Base-Base interactions energy: -281.887 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.562 local terms energy: -160.854588 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -331.775040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.775040 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.796 local terms energy: -122.775851 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -226.065734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.065734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.065734 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -77.582 Base-Backbone interact. energy: 5.275 local terms energy: -108.599929 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -740.034670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.034670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.034670 (E_RNA) where: Base-Base interactions energy: -533.779 where: short stacking energy: -220.383 Base-Backbone interact. energy: -0.896 local terms energy: -205.359514 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -709.535417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.535417 (E_RNA) where: Base-Base interactions energy: -506.776 where: short stacking energy: -209.417 Base-Backbone interact. energy: -0.601 local terms energy: -202.158358 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -648.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.646258 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -197.083 Base-Backbone interact. energy: -0.078 local terms energy: -199.773714 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -629.677159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.677159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.677159 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.462 local terms energy: -183.586551 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.828 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -618.499180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.499180 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.365 local terms energy: -182.381716 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -50.512 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -517.647237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.647237 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -145.576 Base-Backbone interact. energy: -2.030 local terms energy: -165.738635 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -548.495291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495291 (E_RNA) where: Base-Base interactions energy: -388.269 where: short stacking energy: -158.240 Base-Backbone interact. energy: 1.692 local terms energy: -161.918716 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -446.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.791968 (E_RNA) where: Base-Base interactions energy: -293.755 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.260 local terms energy: -152.777003 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -334.905728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.905728 (E_RNA) where: Base-Base interactions energy: -208.967 where: short stacking energy: -87.446 Base-Backbone interact. energy: 0.051 local terms energy: -125.990320 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -9.270 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -188.757930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.757930 (E_RNA) where: Base-Base interactions energy: -86.635 where: short stacking energy: -75.643 Base-Backbone interact. energy: 1.378 local terms energy: -103.500812 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -4.975 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -742.906428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.906428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.906428 (E_RNA) where: Base-Base interactions energy: -532.622 where: short stacking energy: -233.938 Base-Backbone interact. energy: -0.891 local terms energy: -209.393042 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -712.489679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.489679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.489679 (E_RNA) where: Base-Base interactions energy: -502.104 where: short stacking energy: -208.006 Base-Backbone interact. energy: -1.297 local terms energy: -209.088872 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -657.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.019407 (E_RNA) where: Base-Base interactions energy: -462.672 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.638 local terms energy: -193.709753 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -632.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.973714 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.862 local terms energy: -183.519526 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -45.637 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -613.800000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800000 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.151 local terms energy: -181.479411 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -569.590865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590865 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -187.809 Base-Backbone interact. energy: 2.421 local terms energy: -147.849793 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -560.764836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764836 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -176.790 Base-Backbone interact. energy: -1.121 local terms energy: -160.450747 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -464.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.243912 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.345 local terms energy: -155.887076 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -25.690 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -313.689621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.689621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.689621 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -89.697 Base-Backbone interact. energy: -1.153 local terms energy: -131.097021 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -186.364488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.364488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.364488 (E_RNA) where: Base-Base interactions energy: -86.747 where: short stacking energy: -58.311 Base-Backbone interact. energy: 0.520 local terms energy: -100.137569 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -732.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.030750 (E_RNA) where: Base-Base interactions energy: -519.347 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.523 local terms energy: -212.160415 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -706.284324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.284324 (E_RNA) where: Base-Base interactions energy: -503.059 where: short stacking energy: -211.657 Base-Backbone interact. energy: -0.796 local terms energy: -202.429960 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -642.422661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.422661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.422661 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -187.035 Base-Backbone interact. energy: -1.220 local terms energy: -197.426250 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -53.366 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -620.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.575194 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -183.892 Base-Backbone interact. energy: -1.508 local terms energy: -179.031084 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -608.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806984 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.869 local terms energy: -160.567652 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -50.032 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -571.042313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042313 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.615 local terms energy: -178.196578 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152112 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.869 local terms energy: -169.004053 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -445.705208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.705208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705208 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.966 local terms energy: -150.266148 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -37.908 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -320.848125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.848125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848125 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -100.751 Base-Backbone interact. energy: 0.407 local terms energy: -123.010307 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -8.306 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -274.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.837238 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -81.372 Base-Backbone interact. energy: -1.650 local terms energy: -124.191291 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -724.032230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.032230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.032230 (E_RNA) where: Base-Base interactions energy: -520.485 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.767 local terms energy: -202.780639 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -55.837 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: 328 Temperature: 0.950000 Total energy: -726.034416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.034416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.034416 (E_RNA) where: Base-Base interactions energy: -512.665 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.756 local terms energy: -212.613280 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -653.836279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.836279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.836279 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -201.302 Base-Backbone interact. energy: -0.069 local terms energy: -203.171378 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -61.772 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -619.288069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.288069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.288069 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -177.700 Base-Backbone interact. energy: -0.842 local terms energy: -176.748882 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -622.369773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.369773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.369773 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.964 local terms energy: -189.263502 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -539.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100016 (E_RNA) where: Base-Base interactions energy: -360.768 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.807 local terms energy: -177.524654 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -552.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610595 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.512 local terms energy: -171.251086 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -40.271 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -483.372514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372514 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -150.266 Base-Backbone interact. energy: -1.072 local terms energy: -161.536560 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -340.538751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.538751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.538751 (E_RNA) where: Base-Base interactions energy: -218.430 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.311 local terms energy: -120.798051 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -265.847598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847598 (E_RNA) where: Base-Base interactions energy: -139.854 where: short stacking energy: -81.228 Base-Backbone interact. energy: 1.053 local terms energy: -127.046495 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -10.702 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -717.944117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.944117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.944117 (E_RNA) where: Base-Base interactions energy: -507.336 where: short stacking energy: -207.098 Base-Backbone interact. energy: -1.252 local terms energy: -209.356369 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -725.041939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.041939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.041939 (E_RNA) where: Base-Base interactions energy: -513.510 where: short stacking energy: -214.544 Base-Backbone interact. energy: -1.604 local terms energy: -209.927756 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -650.318131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.318131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.318131 (E_RNA) where: Base-Base interactions energy: -455.322 where: short stacking energy: -204.022 Base-Backbone interact. energy: -0.447 local terms energy: -194.549001 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -53.508 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -645.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.613430 (E_RNA) where: Base-Base interactions energy: -464.233 where: short stacking energy: -198.312 Base-Backbone interact. energy: 1.155 local terms energy: -182.535300 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -51.631 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -611.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473552 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -166.069 Base-Backbone interact. energy: 4.624 local terms energy: -181.988822 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -572.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288883 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.221 local terms energy: -168.281683 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -511.082011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.082011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082011 (E_RNA) where: Base-Base interactions energy: -364.269 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.517 local terms energy: -146.296246 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.141 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -447.591528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.591528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591528 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -138.464 Base-Backbone interact. energy: -1.007 local terms energy: -155.391871 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -345.948288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948288 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -109.850 Base-Backbone interact. energy: 1.668 local terms energy: -132.575553 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.907 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -280.457760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.457760 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -77.097 Base-Backbone interact. energy: -1.106 local terms energy: -120.022150 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -741.828633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.828633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.828633 (E_RNA) where: Base-Base interactions energy: -529.429 where: short stacking energy: -228.511 Base-Backbone interact. energy: -1.622 local terms energy: -210.776756 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -67.533 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -711.199646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.199646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.199646 (E_RNA) where: Base-Base interactions energy: -509.359 where: short stacking energy: -209.226 Base-Backbone interact. energy: -1.024 local terms energy: -200.816879 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -630.372911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.372911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.372911 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -194.184 Base-Backbone interact. energy: -0.662 local terms energy: -179.854042 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -52.261 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -632.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.760261 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.821 local terms energy: -186.628318 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -612.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.406635 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -175.397 Base-Backbone interact. energy: -1.259 local terms energy: -174.606383 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -559.362109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362109 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.560 local terms energy: -161.265585 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -523.097995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.097995 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.735 local terms energy: -151.196909 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.651 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -431.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.847750 (E_RNA) where: Base-Base interactions energy: -298.195 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.705 local terms energy: -132.948036 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -311.956937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.956937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.956937 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -97.414 Base-Backbone interact. energy: -1.433 local terms energy: -125.878265 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -256.008862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008862 (E_RNA) where: Base-Base interactions energy: -143.254 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.124 local terms energy: -112.630872 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -14.512 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: 331 Temperature: 0.900000 Total energy: -730.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.158854 (E_RNA) where: Base-Base interactions energy: -514.750 where: short stacking energy: -223.407 Base-Backbone interact. energy: -1.515 local terms energy: -213.893504 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -706.342545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.342545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.342545 (E_RNA) where: Base-Base interactions energy: -498.071 where: short stacking energy: -208.340 Base-Backbone interact. energy: -1.482 local terms energy: -206.789107 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -624.515859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.515859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.515859 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.865 local terms energy: -179.694261 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -27.311 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -615.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.649729 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -179.519 Base-Backbone interact. energy: 0.833 local terms energy: -173.804278 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -46.183 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -625.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.100380 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.133 local terms energy: -191.263821 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -49.556 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -573.198353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198353 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.370 local terms energy: -169.603801 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -53.772 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: 331 Temperature: 1.200000 Total energy: -509.769484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.769484 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -149.761 Base-Backbone interact. energy: 0.134 local terms energy: -156.244714 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -31.233 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -440.673146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.673146 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.422 local terms energy: -156.603338 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -368.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300203 (E_RNA) where: Base-Base interactions energy: -209.468 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.410 local terms energy: -158.421666 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -289.364111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.364111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.364111 (E_RNA) where: Base-Base interactions energy: -157.368 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.242 local terms energy: -131.753824 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -728.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.770606 (E_RNA) where: Base-Base interactions energy: -527.924 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.940 local terms energy: -199.905984 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -713.103390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.103390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.103390 (E_RNA) where: Base-Base interactions energy: -507.250 where: short stacking energy: -214.585 Base-Backbone interact. energy: -1.195 local terms energy: -204.658191 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -634.848969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.848969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.848969 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -187.135 Base-Backbone interact. energy: -1.201 local terms energy: -192.580659 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -617.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.666342 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -174.855 Base-Backbone interact. energy: -1.068 local terms energy: -170.671751 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.550703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550703 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.184 local terms energy: -185.117969 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.732 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -592.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167861 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -171.354 Base-Backbone interact. energy: 2.516 local terms energy: -173.609809 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -519.229219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.229219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229219 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.388 local terms energy: -169.455278 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -34.596 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: 332 Temperature: 1.250000 Total energy: -416.565943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.565943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.565943 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -123.583 Base-Backbone interact. energy: 0.744 local terms energy: -145.280125 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -383.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389284 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -116.277 Base-Backbone interact. energy: -1.183 local terms energy: -147.976069 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -309.000651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.000651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000651 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.310 local terms energy: -116.730953 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -9.546 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -723.160147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.160147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.160147 (E_RNA) where: Base-Base interactions energy: -511.299 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.399 local terms energy: -211.462707 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -725.419096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.419096 (E_RNA) where: Base-Base interactions energy: -521.090 where: short stacking energy: -224.063 Base-Backbone interact. energy: -1.016 local terms energy: -203.313049 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -634.372238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372238 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -193.256 Base-Backbone interact. energy: -2.276 local terms energy: -179.042987 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -639.552493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.552493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.552493 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -195.652 Base-Backbone interact. energy: -1.187 local terms energy: -189.307534 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -52.977 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.584495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584495 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -169.393 Base-Backbone interact. energy: 0.885 local terms energy: -184.042248 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -47.107 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -579.188078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188078 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -178.792 Base-Backbone interact. energy: -0.448 local terms energy: -177.442976 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -535.364058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364058 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.915 local terms energy: -168.882243 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -414.417780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.417780 (E_RNA) where: Base-Base interactions energy: -271.237 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.748 local terms energy: -143.928790 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -402.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.782037 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.566 local terms energy: -149.039441 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -331.229159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.229159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229159 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.569 local terms energy: -132.402173 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -16.444 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -729.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.645559 (E_RNA) where: Base-Base interactions energy: -518.735 where: short stacking energy: -223.441 Base-Backbone interact. energy: -0.217 local terms energy: -210.693411 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -62.940 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -705.416636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.416636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.416636 (E_RNA) where: Base-Base interactions energy: -503.550 where: short stacking energy: -202.443 Base-Backbone interact. energy: -1.122 local terms energy: -200.744683 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -657.462929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.462929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.462929 (E_RNA) where: Base-Base interactions energy: -458.007 where: short stacking energy: -196.606 Base-Backbone interact. energy: -0.350 local terms energy: -199.106676 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -27.916 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -610.732807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.732807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.732807 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -193.070 Base-Backbone interact. energy: -1.040 local terms energy: -167.640359 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -609.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960786 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -181.981 Base-Backbone interact. energy: 3.214 local terms energy: -178.237423 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -583.496712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496712 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -178.507 Base-Backbone interact. energy: -1.403 local terms energy: -186.252274 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -502.702832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702832 (E_RNA) where: Base-Base interactions energy: -339.573 where: short stacking energy: -150.889 Base-Backbone interact. energy: -1.558 local terms energy: -161.571948 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -433.730010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.730010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.730010 (E_RNA) where: Base-Base interactions energy: -280.591 where: short stacking energy: -133.910 Base-Backbone interact. energy: -1.199 local terms energy: -151.939883 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -381.244315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244315 (E_RNA) where: Base-Base interactions energy: -236.677 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.709 local terms energy: -143.858159 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -316.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772629 (E_RNA) where: Base-Base interactions energy: -177.707 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.683 local terms energy: -138.382994 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -736.256150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.256150 (E_RNA) where: Base-Base interactions energy: -517.117 where: short stacking energy: -228.076 Base-Backbone interact. energy: -2.347 local terms energy: -216.791840 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -706.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.208957 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -213.848 Base-Backbone interact. energy: -1.184 local terms energy: -190.458012 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -664.819331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.819331 (E_RNA) where: Base-Base interactions energy: -473.709 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.879 local terms energy: -190.231401 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -614.302602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.302602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.302602 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -181.281 Base-Backbone interact. energy: 0.519 local terms energy: -177.329623 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.680882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.680882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.680882 (E_RNA) where: Base-Base interactions energy: -449.627 where: short stacking energy: -184.392 Base-Backbone interact. energy: -0.707 local terms energy: -168.346458 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -585.387094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387094 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -189.846 Base-Backbone interact. energy: -0.260 local terms energy: -177.430243 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.101 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -515.593989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.593989 (E_RNA) where: Base-Base interactions energy: -349.729 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.322 local terms energy: -165.542185 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -34.684 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -436.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408770 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -125.891 Base-Backbone interact. energy: -1.744 local terms energy: -147.820531 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -31.641 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -352.474203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.474203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.474203 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.095 local terms energy: -127.336894 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.448 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -367.058051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.058051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.058051 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.244 local terms energy: -123.072937 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -736.015152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.015152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.015152 (E_RNA) where: Base-Base interactions energy: -518.452 where: short stacking energy: -226.575 Base-Backbone interact. energy: -1.892 local terms energy: -215.671168 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -708.860348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.860348 (E_RNA) where: Base-Base interactions energy: -504.121 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.424 local terms energy: -204.315095 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -658.259330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.259330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.259330 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -192.507 Base-Backbone interact. energy: -0.646 local terms energy: -196.218856 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -628.865312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.865312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.865312 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -185.151 Base-Backbone interact. energy: -0.588 local terms energy: -188.012928 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -615.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746922 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -174.359 Base-Backbone interact. energy: 0.418 local terms energy: -180.371045 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -583.006280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006280 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.889 local terms energy: -189.252094 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -430.728734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728734 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.755 local terms energy: -155.985816 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -489.228860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.228860 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.536 local terms energy: -145.571238 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -350.781689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.781689 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.483 local terms energy: -142.281811 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -354.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.271129 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.264 local terms energy: -121.551845 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -732.637359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.637359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.637359 (E_RNA) where: Base-Base interactions energy: -516.602 where: short stacking energy: -222.753 Base-Backbone interact. energy: -0.663 local terms energy: -215.372299 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -722.273617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.273617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273617 (E_RNA) where: Base-Base interactions energy: -517.953 where: short stacking energy: -214.633 Base-Backbone interact. energy: -0.890 local terms energy: -203.431356 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -654.471907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.471907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.471907 (E_RNA) where: Base-Base interactions energy: -460.104 where: short stacking energy: -195.047 Base-Backbone interact. energy: -0.098 local terms energy: -194.269820 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -56.978 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -632.306868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.306868 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -194.892 Base-Backbone interact. energy: 1.133 local terms energy: -197.082805 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -602.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241636 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -189.093 Base-Backbone interact. energy: -0.474 local terms energy: -182.967960 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.626 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: 337 Temperature: 1.150000 Total energy: -573.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034791 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -162.514 Base-Backbone interact. energy: 0.120 local terms energy: -175.999256 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -426.762299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.762299 (E_RNA) where: Base-Base interactions energy: -268.161 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.894 local terms energy: -157.707508 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.367607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.367607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.367607 (E_RNA) where: Base-Base interactions energy: -343.403 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.312 local terms energy: -160.652004 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -369.836581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.836581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.836581 (E_RNA) where: Base-Base interactions energy: -226.311 where: short stacking energy: -97.618 Base-Backbone interact. energy: 0.141 local terms energy: -143.665939 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -383.107542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107542 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -111.948 Base-Backbone interact. energy: -1.205 local terms energy: -147.304880 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -730.867918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.867918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.867918 (E_RNA) where: Base-Base interactions energy: -534.289 where: short stacking energy: -225.278 Base-Backbone interact. energy: 1.087 local terms energy: -197.666096 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -62.346 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -717.064564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.064564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.064564 (E_RNA) where: Base-Base interactions energy: -520.495 where: short stacking energy: -213.892 Base-Backbone interact. energy: -0.471 local terms energy: -196.097759 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -642.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.698660 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -199.976 Base-Backbone interact. energy: -1.122 local terms energy: -195.571865 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -50.922 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: 338 Temperature: 1.050000 Total energy: -636.452872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.452872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452872 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -186.438 Base-Backbone interact. energy: -0.448 local terms energy: -186.999918 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -595.262821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.262821 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.850 local terms energy: -189.361863 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -586.351872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.351872 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.881 local terms energy: -189.186158 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -533.819401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819401 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.396 local terms energy: -157.166472 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -398.887963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.887963 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.340 local terms energy: -145.866710 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.484 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -380.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586282 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.174 local terms energy: -143.801207 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -20.498 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -334.041832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.041832 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -101.358 Base-Backbone interact. energy: -1.022 local terms energy: -130.359443 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -15.905 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -742.425860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.425860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.425860 (E_RNA) where: Base-Base interactions energy: -525.837 where: short stacking energy: -234.725 Base-Backbone interact. energy: -0.698 local terms energy: -215.890537 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -723.926960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.926960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.926960 (E_RNA) where: Base-Base interactions energy: -513.518 where: short stacking energy: -211.296 Base-Backbone interact. energy: 2.748 local terms energy: -213.157883 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -55.812 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -644.220649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.220649 (E_RNA) where: Base-Base interactions energy: -448.807 where: short stacking energy: -185.823 Base-Backbone interact. energy: -0.675 local terms energy: -194.739461 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -638.218748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.218748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.218748 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -184.242 Base-Backbone interact. energy: -1.553 local terms energy: -197.853378 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -606.750087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.750087 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -181.971 Base-Backbone interact. energy: 2.006 local terms energy: -174.349025 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -54.387 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -536.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127077 (E_RNA) where: Base-Base interactions energy: -369.028 where: short stacking energy: -154.111 Base-Backbone interact. energy: 0.060 local terms energy: -167.158786 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.946932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946932 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.026 local terms energy: -167.886765 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -421.204176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.204176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.204176 (E_RNA) where: Base-Base interactions energy: -269.570 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.327 local terms energy: -151.306710 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -462.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.431734 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.664 local terms energy: -150.012033 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -349.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.862093 (E_RNA) where: Base-Base interactions energy: -229.819 where: short stacking energy: -106.764 Base-Backbone interact. energy: -1.727 local terms energy: -118.315492 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -739.196959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.196959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.196959 (E_RNA) where: Base-Base interactions energy: -525.780 where: short stacking energy: -236.359 Base-Backbone interact. energy: -1.947 local terms energy: -211.469153 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -716.367644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.367644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367644 (E_RNA) where: Base-Base interactions energy: -504.357 where: short stacking energy: -195.123 Base-Backbone interact. energy: -0.884 local terms energy: -211.127518 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -650.890401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.890401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.890401 (E_RNA) where: Base-Base interactions energy: -462.910 where: short stacking energy: -197.528 Base-Backbone interact. energy: -1.238 local terms energy: -186.741664 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -27.493 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -647.245417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.245417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.245417 (E_RNA) where: Base-Base interactions energy: -462.341 where: short stacking energy: -195.037 Base-Backbone interact. energy: -0.237 local terms energy: -184.667309 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -20.155 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -596.187545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187545 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -175.894 Base-Backbone interact. energy: -1.494 local terms energy: -191.236970 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -49.513 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.727827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.727827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727827 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.977 local terms energy: -168.722782 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -539.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052248 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.574 local terms energy: -166.002453 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -393.149478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.149478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149478 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.217 local terms energy: -143.607204 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -472.661114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.661114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.661114 (E_RNA) where: Base-Base interactions energy: -312.019 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.885 local terms energy: -159.756831 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -337.526534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.526534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.526534 (E_RNA) where: Base-Base interactions energy: -205.692 where: short stacking energy: -95.681 Base-Backbone interact. energy: 0.701 local terms energy: -132.535562 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -738.381384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.381384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.381384 (E_RNA) where: Base-Base interactions energy: -522.085 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.935 local terms energy: -215.361695 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -711.452609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.452609 (E_RNA) where: Base-Base interactions energy: -523.171 where: short stacking energy: -203.539 Base-Backbone interact. energy: -0.640 local terms energy: -187.641425 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -664.614951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.614951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.614951 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -190.869 Base-Backbone interact. energy: -1.736 local terms energy: -202.266046 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -57.156 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -654.164021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.164021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.164021 (E_RNA) where: Base-Base interactions energy: -457.417 where: short stacking energy: -197.255 Base-Backbone interact. energy: -0.058 local terms energy: -196.688845 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -52.929 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504497 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.287 local terms energy: -178.391508 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -42.448 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -566.984791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984791 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.384 local terms energy: -174.650547 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -525.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.440647 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.735 local terms energy: -161.448905 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -45.228 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -484.445186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445186 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.814 local terms energy: -149.377302 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -31.074 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: 341 Temperature: 1.300000 Total energy: -406.104421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.104421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104421 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.380 local terms energy: -143.875423 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -380.164271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.164271 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -122.045 Base-Backbone interact. energy: 0.241 local terms energy: -137.449608 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -719.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.345571 (E_RNA) where: Base-Base interactions energy: -510.138 where: short stacking energy: -207.504 Base-Backbone interact. energy: -0.869 local terms energy: -208.338879 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -711.516054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.516054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.516054 (E_RNA) where: Base-Base interactions energy: -500.690 where: short stacking energy: -223.260 Base-Backbone interact. energy: -1.339 local terms energy: -209.487025 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -653.203931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.203931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.203931 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -195.019 Base-Backbone interact. energy: -0.474 local terms energy: -204.936183 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -30.809 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -617.705728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.705728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.705728 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.859 local terms energy: -187.653634 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -589.329807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329807 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -172.782 Base-Backbone interact. energy: -1.308 local terms energy: -177.333743 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -593.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444623 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -175.878 Base-Backbone interact. energy: -1.231 local terms energy: -184.294373 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -482.137139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.137139 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.110 local terms energy: -166.228957 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -477.878912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878912 (E_RNA) where: Base-Base interactions energy: -333.561 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.478 local terms energy: -143.840473 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -31.177 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -365.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510553 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -101.948 Base-Backbone interact. energy: -1.312 local terms energy: -134.299837 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -21.355 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -367.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.818575 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.688 local terms energy: -130.632552 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -718.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.293790 (E_RNA) where: Base-Base interactions energy: -521.430 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.704 local terms energy: -196.159051 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -53.067 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -726.810689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.810689 (E_RNA) where: Base-Base interactions energy: -506.738 where: short stacking energy: -210.620 Base-Backbone interact. energy: -0.696 local terms energy: -219.376208 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -652.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.342542 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -198.943 Base-Backbone interact. energy: -0.346 local terms energy: -204.385324 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -647.916822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.916822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.916822 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.558 local terms energy: -182.601156 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -625.538304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.538304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.538304 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -180.660 Base-Backbone interact. energy: -1.138 local terms energy: -179.343822 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -45.654 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: 343 Temperature: 1.150000 Total energy: -585.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637256 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.534 local terms energy: -192.549953 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -492.709575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709575 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -163.894 Base-Backbone interact. energy: -1.054 local terms energy: -166.043255 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -470.318600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.318600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318600 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.360 local terms energy: -152.303783 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -375.579465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.579465 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.334 local terms energy: -137.459005 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -380.270391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.270391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270391 (E_RNA) where: Base-Base interactions energy: -229.666 where: short stacking energy: -100.119 Base-Backbone interact. energy: -1.183 local terms energy: -149.421768 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -733.448387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.448387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.448387 (E_RNA) where: Base-Base interactions energy: -515.274 where: short stacking energy: -219.783 Base-Backbone interact. energy: -0.975 local terms energy: -217.199200 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -711.140036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.140036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.140036 (E_RNA) where: Base-Base interactions energy: -506.916 where: short stacking energy: -190.594 Base-Backbone interact. energy: -0.074 local terms energy: -204.149854 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -672.994274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.994274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.994274 (E_RNA) where: Base-Base interactions energy: -467.787 where: short stacking energy: -196.436 Base-Backbone interact. energy: -0.316 local terms energy: -204.890463 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -55.684 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -635.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782870 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -187.726 Base-Backbone interact. energy: -0.976 local terms energy: -191.295117 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -620.954349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.954349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.954349 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -165.502 Base-Backbone interact. energy: -1.137 local terms energy: -183.502497 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.709 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289906 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.983 local terms energy: -168.917750 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -491.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595131 (E_RNA) where: Base-Base interactions energy: -323.802 where: short stacking energy: -145.693 Base-Backbone interact. energy: -1.458 local terms energy: -166.334892 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -470.041752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.041752 (E_RNA) where: Base-Base interactions energy: -319.742 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.494 local terms energy: -149.805274 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -349.668182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.668182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.668182 (E_RNA) where: Base-Base interactions energy: -216.310 where: short stacking energy: -99.944 Base-Backbone interact. energy: 0.398 local terms energy: -133.756153 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -16.399 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -338.120301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.120301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120301 (E_RNA) where: Base-Base interactions energy: -224.884 where: short stacking energy: -103.069 Base-Backbone interact. energy: 1.910 local terms energy: -115.146341 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -733.459627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.459627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.459627 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -214.837 Base-Backbone interact. energy: -0.085 local terms energy: -221.794407 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -31.911 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -703.866017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.866017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.866017 (E_RNA) where: Base-Base interactions energy: -516.912 where: short stacking energy: -195.996 Base-Backbone interact. energy: -3.092 local terms energy: -183.862045 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -44.651 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -660.592576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.592576 (E_RNA) where: Base-Base interactions energy: -466.108 where: short stacking energy: -197.051 Base-Backbone interact. energy: -0.392 local terms energy: -194.092923 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -635.253775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.253775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.253775 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -195.698 Base-Backbone interact. energy: -0.104 local terms energy: -183.581788 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -56.902 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -639.039520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.039520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.039520 (E_RNA) where: Base-Base interactions energy: -461.945 where: short stacking energy: -176.633 Base-Backbone interact. energy: -0.249 local terms energy: -176.845827 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -577.621924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621924 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.124 local terms energy: -171.967048 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -501.466980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466980 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.560 local terms energy: -148.805959 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -33.963 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -510.083884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083884 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -152.205 Base-Backbone interact. energy: 0.033 local terms energy: -154.416708 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -338.067544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067544 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -110.938 Base-Backbone interact. energy: 0.732 local terms energy: -128.963588 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -356.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.591457 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.592 local terms energy: -146.163304 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -737.468908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.468908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.468908 (E_RNA) where: Base-Base interactions energy: -519.944 where: short stacking energy: -217.365 Base-Backbone interact. energy: -1.002 local terms energy: -216.522510 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -67.467 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -709.613008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.613008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.613008 (E_RNA) where: Base-Base interactions energy: -503.011 where: short stacking energy: -205.709 Base-Backbone interact. energy: -1.038 local terms energy: -205.564045 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -663.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.726396 (E_RNA) where: Base-Base interactions energy: -463.738 where: short stacking energy: -194.458 Base-Backbone interact. energy: -0.159 local terms energy: -199.829856 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -27.092 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -631.223744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.223744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.223744 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -185.227 Base-Backbone interact. energy: -1.080 local terms energy: -190.819964 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -26.320 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -620.607572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607572 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -186.518 Base-Backbone interact. energy: -0.961 local terms energy: -190.465888 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -570.776867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776867 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.447 local terms energy: -165.244141 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -516.171149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.171149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.171149 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.974 local terms energy: -179.021954 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -484.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.327574 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -146.625 Base-Backbone interact. energy: -1.415 local terms energy: -157.837194 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -33.705 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -356.550349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.550349 (E_RNA) where: Base-Base interactions energy: -211.464 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.534 local terms energy: -144.552412 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -348.622123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.622123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622123 (E_RNA) where: Base-Base interactions energy: -209.453 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.417 local terms energy: -138.752284 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -737.864369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.864369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.864369 (E_RNA) where: Base-Base interactions energy: -515.863 where: short stacking energy: -221.378 Base-Backbone interact. energy: -0.910 local terms energy: -221.091427 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -68.314 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -716.318830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.318830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.318830 (E_RNA) where: Base-Base interactions energy: -522.766 where: short stacking energy: -208.474 Base-Backbone interact. energy: -1.934 local terms energy: -191.619060 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -24.822 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -655.161970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.161970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.161970 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -199.760 Base-Backbone interact. energy: -0.650 local terms energy: -194.733235 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -23.759 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -650.454207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.454207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454207 (E_RNA) where: Base-Base interactions energy: -455.283 where: short stacking energy: -201.287 Base-Backbone interact. energy: -1.157 local terms energy: -194.013622 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -623.146516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.146516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146516 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.876 local terms energy: -183.645988 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -590.787312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787312 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.577 local terms energy: -182.287229 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -547.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257124 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.375 local terms energy: -163.536699 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -484.393920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.393920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393920 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -140.401 Base-Backbone interact. energy: -1.679 local terms energy: -150.540957 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -32.601 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -365.375908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375908 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.297 local terms energy: -129.741555 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -17.444 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -325.363828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.363828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.363828 (E_RNA) where: Base-Base interactions energy: -183.157 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.570 local terms energy: -141.636644 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -731.872658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.872658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.872658 (E_RNA) where: Base-Base interactions energy: -541.380 where: short stacking energy: -200.860 Base-Backbone interact. energy: -1.705 local terms energy: -188.787591 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -27.206 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -718.544560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.544560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.544560 (E_RNA) where: Base-Base interactions energy: -505.683 where: short stacking energy: -219.767 Base-Backbone interact. energy: -1.206 local terms energy: -211.655724 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -681.814211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.814211 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -211.489 Base-Backbone interact. energy: -0.736 local terms energy: -187.696625 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -623.667090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.667090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.667090 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -187.360 Base-Backbone interact. energy: -1.084 local terms energy: -167.733664 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -609.179185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179185 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -185.617 Base-Backbone interact. energy: 0.204 local terms energy: -173.399812 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -53.534 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -588.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720784 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -179.601 Base-Backbone interact. energy: -1.135 local terms energy: -180.547015 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -541.585773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.585773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585773 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.989 local terms energy: -168.623399 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -45.722 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: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -491.384686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384686 (E_RNA) where: Base-Base interactions energy: -346.209 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.504 local terms energy: -144.671433 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -36.220 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -354.539382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.539382 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -102.412 Base-Backbone interact. energy: -1.783 local terms energy: -144.466225 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -348.223954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.223954 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -91.673 Base-Backbone interact. energy: -1.165 local terms energy: -142.133821 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -20.507 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -727.070485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.070485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.070485 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -210.164 Base-Backbone interact. energy: -0.857 local terms energy: -209.021871 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -716.716726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.716726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.716726 (E_RNA) where: Base-Base interactions energy: -500.289 where: short stacking energy: -208.626 Base-Backbone interact. energy: -0.255 local terms energy: -216.172790 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -686.204005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.204005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.204005 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -202.792 Base-Backbone interact. energy: -0.408 local terms energy: -206.186775 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -22.267 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -637.761762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.761762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.761762 (E_RNA) where: Base-Base interactions energy: -457.834 where: short stacking energy: -192.387 Base-Backbone interact. energy: -0.429 local terms energy: -179.499121 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -609.523171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523171 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -175.869 Base-Backbone interact. energy: 0.935 local terms energy: -178.234989 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -44.527 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -554.739197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739197 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -175.720 Base-Backbone interact. energy: 2.391 local terms energy: -163.822500 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.872 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -547.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140877 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.674 local terms energy: -171.815837 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -511.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581075 (E_RNA) where: Base-Base interactions energy: -348.680 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.638 local terms energy: -162.262873 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -353.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.485059 (E_RNA) where: Base-Base interactions energy: -236.509 where: short stacking energy: -105.730 Base-Backbone interact. energy: 0.658 local terms energy: -117.634301 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.760 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -356.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.797329 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.442 local terms energy: -130.029227 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -738.619993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.619993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.619993 (E_RNA) where: Base-Base interactions energy: -516.726 where: short stacking energy: -225.719 Base-Backbone interact. energy: -1.001 local terms energy: -220.892971 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -36.886 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -722.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.915047 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -214.078 Base-Backbone interact. energy: 0.658 local terms energy: -205.563724 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -675.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.721203 (E_RNA) where: Base-Base interactions energy: -487.097 where: short stacking energy: -202.694 Base-Backbone interact. energy: 2.344 local terms energy: -190.967417 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -641.346769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.346769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.346769 (E_RNA) where: Base-Base interactions energy: -459.578 where: short stacking energy: -192.178 Base-Backbone interact. energy: 2.656 local terms energy: -184.424867 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -53.082 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -619.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.124754 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -187.774 Base-Backbone interact. energy: -0.479 local terms energy: -187.963177 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -589.145735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145735 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.353 local terms energy: -179.108400 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -533.286842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286842 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.381 local terms energy: -159.663824 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.815 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.750511 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.605 local terms energy: -150.723754 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -360.463943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.463943 (E_RNA) where: Base-Base interactions energy: -220.858 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.170 local terms energy: -139.435849 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -25.673 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -336.204127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.204127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.204127 (E_RNA) where: Base-Base interactions energy: -200.050 where: short stacking energy: -99.085 Base-Backbone interact. energy: -1.275 local terms energy: -134.879233 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -735.658617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.658617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.658617 (E_RNA) where: Base-Base interactions energy: -517.455 where: short stacking energy: -220.881 Base-Backbone interact. energy: -0.813 local terms energy: -217.390632 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -66.200 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -711.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.296815 (E_RNA) where: Base-Base interactions energy: -506.748 where: short stacking energy: -213.843 Base-Backbone interact. energy: -0.183 local terms energy: -204.365419 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -678.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.170748 (E_RNA) where: Base-Base interactions energy: -478.681 where: short stacking energy: -201.726 Base-Backbone interact. energy: -0.144 local terms energy: -199.345261 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -57.958 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -639.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.414607 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -193.381 Base-Backbone interact. energy: -0.956 local terms energy: -201.131931 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -49.049 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -607.260756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260756 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -193.325 Base-Backbone interact. energy: -1.153 local terms energy: -180.049441 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -573.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056879 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -182.890 Base-Backbone interact. energy: -0.810 local terms energy: -175.677198 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -47.811 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -546.700679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700679 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.965 local terms energy: -153.003162 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -484.138051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.138051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.138051 (E_RNA) where: Base-Base interactions energy: -334.004 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.859 local terms energy: -149.274926 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.475 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -411.394556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.394556 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.912 local terms energy: -145.761854 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -285.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.177299 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.303 local terms energy: -108.744812 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -736.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.054314 (E_RNA) where: Base-Base interactions energy: -519.224 where: short stacking energy: -222.272 Base-Backbone interact. energy: -1.243 local terms energy: -215.586972 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -718.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.191143 (E_RNA) where: Base-Base interactions energy: -502.245 where: short stacking energy: -206.889 Base-Backbone interact. energy: -0.589 local terms energy: -215.357100 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -32.019 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -679.689719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.689719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.689719 (E_RNA) where: Base-Base interactions energy: -483.026 where: short stacking energy: -203.236 Base-Backbone interact. energy: -0.701 local terms energy: -195.963313 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -626.710120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.710120 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -186.435 Base-Backbone interact. energy: -0.320 local terms energy: -178.590245 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -612.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594491 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.674 local terms energy: -179.493639 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -596.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478139 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -181.320 Base-Backbone interact. energy: -0.027 local terms energy: -192.475446 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -544.560257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.560257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.560257 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.411 local terms energy: -152.215550 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -481.760337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.760337 (E_RNA) where: Base-Base interactions energy: -323.234 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.866 local terms energy: -157.660934 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -374.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.785603 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.832 local terms energy: -141.651363 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -27.666 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -274.506174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.506174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.506174 (E_RNA) where: Base-Base interactions energy: -141.562 where: short stacking energy: -68.095 Base-Backbone interact. energy: 0.259 local terms energy: -133.203358 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -11.729 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -743.358838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.358838 (E_RNA) where: Base-Base interactions energy: -519.253 where: short stacking energy: -229.129 Base-Backbone interact. energy: -1.681 local terms energy: -222.424708 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -729.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.970300 (E_RNA) where: Base-Base interactions energy: -534.631 where: short stacking energy: -209.424 Base-Backbone interact. energy: -0.222 local terms energy: -195.117735 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -677.668628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.668628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.668628 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -210.131 Base-Backbone interact. energy: -0.040 local terms energy: -194.283201 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -619.573644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.573644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573644 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -188.837 Base-Backbone interact. energy: -0.802 local terms energy: -182.409761 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.200 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -612.594302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594302 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -175.328 Base-Backbone interact. energy: -1.455 local terms energy: -174.340780 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -589.748036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748036 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -179.665 Base-Backbone interact. energy: -0.178 local terms energy: -191.296080 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -55.759 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.822823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822823 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.690 local terms energy: -169.814027 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -493.293090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293090 (E_RNA) where: Base-Base interactions energy: -333.414 where: short stacking energy: -146.780 Base-Backbone interact. energy: -1.418 local terms energy: -158.461637 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -388.204823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.204823 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.219 local terms energy: -131.411954 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -283.274612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.274612 (E_RNA) where: Base-Base interactions energy: -159.956 where: short stacking energy: -83.420 Base-Backbone interact. energy: 0.211 local terms energy: -123.529142 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -736.667834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.667834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.667834 (E_RNA) where: Base-Base interactions energy: -536.454 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.633 local terms energy: -199.580572 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -726.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.849206 (E_RNA) where: Base-Base interactions energy: -517.360 where: short stacking energy: -223.989 Base-Backbone interact. energy: -0.027 local terms energy: -209.461430 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -668.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.505212 (E_RNA) where: Base-Base interactions energy: -482.183 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.365 local terms energy: -185.957900 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -50.395 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -602.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630354 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.183 local terms energy: -176.306382 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -624.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407237 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.649 local terms energy: -180.117327 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057808 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.305 local terms energy: -178.924856 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -557.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517067 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.287 local terms energy: -182.444238 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -480.796611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796611 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.617 local terms energy: -158.401623 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.162 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -385.622114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622114 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.923 local terms energy: -138.648858 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -18.224 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -252.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375356 (E_RNA) where: Base-Base interactions energy: -146.093 where: short stacking energy: -89.756 Base-Backbone interact. energy: 3.724 local terms energy: -110.006657 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -12.870 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -725.751624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751624 (E_RNA) where: Base-Base interactions energy: -518.107 where: short stacking energy: -208.355 Base-Backbone interact. energy: 0.078 local terms energy: -207.723057 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -721.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.975535 (E_RNA) where: Base-Base interactions energy: -512.397 where: short stacking energy: -222.096 Base-Backbone interact. energy: -0.571 local terms energy: -209.006788 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -668.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.667848 (E_RNA) where: Base-Base interactions energy: -470.980 where: short stacking energy: -190.845 Base-Backbone interact. energy: -0.399 local terms energy: -197.289403 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -639.682330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.682330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.682330 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.739 local terms energy: -198.926072 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -597.223005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223005 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -185.886 Base-Backbone interact. energy: -0.351 local terms energy: -178.095075 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -43.916 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.971096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971096 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -165.761 Base-Backbone interact. energy: 0.407 local terms energy: -169.910791 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -539.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119917 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.706 local terms energy: -172.984503 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -487.094404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094404 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.578 local terms energy: -160.919332 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -309.109228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.109228 (E_RNA) where: Base-Base interactions energy: -175.667 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.658 local terms energy: -132.783916 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -223.726369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.726369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.726369 (E_RNA) where: Base-Base interactions energy: -97.492 where: short stacking energy: -55.717 Base-Backbone interact. energy: 2.999 local terms energy: -129.232654 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -738.414626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.414626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.414626 (E_RNA) where: Base-Base interactions energy: -517.397 where: short stacking energy: -223.866 Base-Backbone interact. energy: -0.908 local terms energy: -220.109358 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -29.056 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -710.316839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.316839 (E_RNA) where: Base-Base interactions energy: -520.247 where: short stacking energy: -205.430 Base-Backbone interact. energy: -0.932 local terms energy: -189.137084 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -674.930890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.930890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.930890 (E_RNA) where: Base-Base interactions energy: -476.740 where: short stacking energy: -206.600 Base-Backbone interact. energy: 0.809 local terms energy: -198.999991 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -635.188950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.188950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.188950 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -191.931 Base-Backbone interact. energy: -0.121 local terms energy: -183.838663 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -584.755244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755244 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -168.949 Base-Backbone interact. energy: 0.215 local terms energy: -187.172502 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.232 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -600.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.775418 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -181.770 Base-Backbone interact. energy: -0.806 local terms energy: -181.837277 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.542 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -576.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.603207 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.620 local terms energy: -181.470243 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -493.334114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.334114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334114 (E_RNA) where: Base-Base interactions energy: -336.203 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.504 local terms energy: -156.626943 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -318.155877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.155877 (E_RNA) where: Base-Base interactions energy: -182.193 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.689 local terms energy: -135.273609 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -179.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.855087 (E_RNA) where: Base-Base interactions energy: -83.011 where: short stacking energy: -46.676 Base-Backbone interact. energy: 2.516 local terms energy: -99.360388 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: 6.603 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -737.494160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.494160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.494160 (E_RNA) where: Base-Base interactions energy: -514.307 where: short stacking energy: -223.900 Base-Backbone interact. energy: -0.461 local terms energy: -222.726360 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -31.397 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -699.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.027032 (E_RNA) where: Base-Base interactions energy: -500.146 where: short stacking energy: -205.985 Base-Backbone interact. energy: -0.675 local terms energy: -198.206312 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -677.031991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.031991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.031991 (E_RNA) where: Base-Base interactions energy: -479.869 where: short stacking energy: -199.817 Base-Backbone interact. energy: 1.361 local terms energy: -198.524494 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -30.097 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -627.494984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.494984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.494984 (E_RNA) where: Base-Base interactions energy: -454.058 where: short stacking energy: -187.134 Base-Backbone interact. energy: 1.619 local terms energy: -175.056586 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.733661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733661 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -177.208 Base-Backbone interact. energy: -1.121 local terms energy: -183.774028 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -601.916303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916303 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -181.739 Base-Backbone interact. energy: -0.832 local terms energy: -178.677683 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -586.482876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482876 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -180.167 Base-Backbone interact. energy: -0.962 local terms energy: -161.269615 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -503.411401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411401 (E_RNA) where: Base-Base interactions energy: -345.430 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.858 local terms energy: -157.122957 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -296.056098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.056098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.056098 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -82.718 Base-Backbone interact. energy: 0.830 local terms energy: -134.166781 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -173.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.669458 (E_RNA) where: Base-Base interactions energy: -67.646 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.137 local terms energy: -105.886054 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: 6.642 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -742.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.429893 (E_RNA) where: Base-Base interactions energy: -524.407 where: short stacking energy: -224.760 Base-Backbone interact. energy: -0.128 local terms energy: -217.894782 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -707.414494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.414494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.414494 (E_RNA) where: Base-Base interactions energy: -501.799 where: short stacking energy: -203.913 Base-Backbone interact. energy: -0.218 local terms energy: -205.397000 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -687.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.090903 (E_RNA) where: Base-Base interactions energy: -498.666 where: short stacking energy: -205.373 Base-Backbone interact. energy: -0.336 local terms energy: -188.088963 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -54.316 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -633.192833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.192833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.192833 (E_RNA) where: Base-Base interactions energy: -453.451 where: short stacking energy: -193.947 Base-Backbone interact. energy: -0.346 local terms energy: -179.395774 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -633.238520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.238520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.238520 (E_RNA) where: Base-Base interactions energy: -457.346 where: short stacking energy: -191.389 Base-Backbone interact. energy: -1.170 local terms energy: -174.722102 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.846977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846977 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.811 local terms energy: -174.951000 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -39.350 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: 358 Temperature: 1.200000 Total energy: -557.657575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.657575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.657575 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.565 local terms energy: -159.073997 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -497.858828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.858828 (E_RNA) where: Base-Base interactions energy: -351.296 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.013 local terms energy: -145.549414 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -373.928357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.928357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.928357 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.800 local terms energy: -140.396645 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -180.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.992842 (E_RNA) where: Base-Base interactions energy: -76.852 where: short stacking energy: -51.537 Base-Backbone interact. energy: -1.001 local terms energy: -103.139454 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -745.393570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.393570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.393570 (E_RNA) where: Base-Base interactions energy: -513.986 where: short stacking energy: -221.293 Base-Backbone interact. energy: -0.787 local terms energy: -230.620321 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -704.577514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.577514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.577514 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -211.505 Base-Backbone interact. energy: -1.253 local terms energy: -212.488581 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -697.928462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.928462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928462 (E_RNA) where: Base-Base interactions energy: -492.753 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.677 local terms energy: -204.498579 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -633.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.704456 (E_RNA) where: Base-Base interactions energy: -451.170 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.546 local terms energy: -181.988071 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.782 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -611.153291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153291 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -179.380 Base-Backbone interact. energy: -0.479 local terms energy: -169.601602 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -569.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481685 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.232 local terms energy: -177.760932 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -548.845248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.845248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845248 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -173.201 Base-Backbone interact. energy: -1.024 local terms energy: -156.858214 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.031 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -494.283638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283638 (E_RNA) where: Base-Base interactions energy: -340.906 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.721 local terms energy: -152.656326 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -357.728593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728593 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -105.202 Base-Backbone interact. energy: 0.406 local terms energy: -130.938792 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -25.720 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -195.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.733157 (E_RNA) where: Base-Base interactions energy: -76.420 where: short stacking energy: -60.270 Base-Backbone interact. energy: 1.649 local terms energy: -120.962930 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -715.387537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387537 (E_RNA) where: Base-Base interactions energy: -510.309 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.440 local terms energy: -204.638740 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -725.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.368233 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -222.705 Base-Backbone interact. energy: -1.471 local terms energy: -221.070777 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -681.969480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.969480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.969480 (E_RNA) where: Base-Base interactions energy: -480.777 where: short stacking energy: -204.524 Base-Backbone interact. energy: -1.606 local terms energy: -199.586305 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -633.734567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.734567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.734567 (E_RNA) where: Base-Base interactions energy: -461.202 where: short stacking energy: -186.817 Base-Backbone interact. energy: -0.812 local terms energy: -171.720719 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -47.262 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: 360 Temperature: 1.100000 Total energy: -627.467339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.467339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.467339 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -190.774 Base-Backbone interact. energy: 0.113 local terms energy: -175.453022 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -51.361 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -575.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802513 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.243 local terms energy: -169.643107 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.505 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.673613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673613 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.470 local terms energy: -171.816350 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -482.132353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132353 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.482 local terms energy: -139.699311 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -394.433414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.433414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.433414 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.140 local terms energy: -149.558669 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -23.165 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -184.446479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.446479 (E_RNA) where: Base-Base interactions energy: -84.192 where: short stacking energy: -55.796 Base-Backbone interact. energy: -1.352 local terms energy: -98.902184 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -719.049627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.049627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.049627 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -206.734 Base-Backbone interact. energy: -0.288 local terms energy: -204.287334 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -62.078 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -714.252267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.252267 (E_RNA) where: Base-Base interactions energy: -510.400 where: short stacking energy: -216.663 Base-Backbone interact. energy: -0.302 local terms energy: -203.550910 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -65.167 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -665.341702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.341702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.341702 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -192.069 Base-Backbone interact. energy: 0.178 local terms energy: -192.504860 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -21.840 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -645.094238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.094238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.094238 (E_RNA) where: Base-Base interactions energy: -458.962 where: short stacking energy: -198.714 Base-Backbone interact. energy: -0.520 local terms energy: -185.612067 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -622.983156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.983156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.983156 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.125 local terms energy: -188.118482 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.406041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406041 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.673 local terms energy: -175.749295 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -29.976 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -547.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540877 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -165.066 Base-Backbone interact. energy: 0.063 local terms energy: -176.269410 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -439.835539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.835539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.835539 (E_RNA) where: Base-Base interactions energy: -280.818 where: short stacking energy: -128.458 Base-Backbone interact. energy: -1.571 local terms energy: -157.446505 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -33.183 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -463.835392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835392 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.183 local terms energy: -148.260576 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -225.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.060521 (E_RNA) where: Base-Base interactions energy: -116.469 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.768 local terms energy: -107.823591 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -726.958077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.958077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.958077 (E_RNA) where: Base-Base interactions energy: -514.782 where: short stacking energy: -217.047 Base-Backbone interact. energy: -1.125 local terms energy: -211.051287 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -715.369591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.369591 (E_RNA) where: Base-Base interactions energy: -511.996 where: short stacking energy: -214.027 Base-Backbone interact. energy: -0.475 local terms energy: -202.898915 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -55.584 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -663.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.769875 (E_RNA) where: Base-Base interactions energy: -474.065 where: short stacking energy: -198.342 Base-Backbone interact. energy: -0.135 local terms energy: -189.570062 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -651.808064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.808064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.808064 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -195.814 Base-Backbone interact. energy: -1.034 local terms energy: -172.868881 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -626.637972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.637972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.637972 (E_RNA) where: Base-Base interactions energy: -458.367 where: short stacking energy: -191.451 Base-Backbone interact. energy: 0.052 local terms energy: -168.323566 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -566.491124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491124 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.001 local terms energy: -170.019073 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -539.334210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334210 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -162.663 Base-Backbone interact. energy: 0.159 local terms energy: -165.570194 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -439.079364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.079364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.079364 (E_RNA) where: Base-Base interactions energy: -297.559 where: short stacking energy: -135.730 Base-Backbone interact. energy: -1.122 local terms energy: -140.397890 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -30.227 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -451.634435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.634435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.634435 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -131.846 Base-Backbone interact. energy: 1.388 local terms energy: -157.177426 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -30.214 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -309.879745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.879745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879745 (E_RNA) where: Base-Base interactions energy: -193.580 where: short stacking energy: -88.315 Base-Backbone interact. energy: 0.033 local terms energy: -116.333050 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -10.198 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: 363 Temperature: 0.900000 Total energy: -741.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.756740 (E_RNA) where: Base-Base interactions energy: -517.979 where: short stacking energy: -230.883 Base-Backbone interact. energy: -0.459 local terms energy: -223.318899 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -68.339 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -707.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.790937 (E_RNA) where: Base-Base interactions energy: -517.285 where: short stacking energy: -209.158 Base-Backbone interact. energy: -0.370 local terms energy: -190.135651 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -55.233 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -672.432016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.432016 (E_RNA) where: Base-Base interactions energy: -486.823 where: short stacking energy: -206.899 Base-Backbone interact. energy: -1.257 local terms energy: -184.351388 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -662.272823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.272823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.272823 (E_RNA) where: Base-Base interactions energy: -472.912 where: short stacking energy: -193.816 Base-Backbone interact. energy: -0.188 local terms energy: -189.173359 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -612.946654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946654 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -178.389 Base-Backbone interact. energy: -1.853 local terms energy: -169.272027 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -580.094786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094786 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -176.038 Base-Backbone interact. energy: 1.022 local terms energy: -168.888895 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -46.271 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -534.683178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683178 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -178.442 Base-Backbone interact. energy: 0.696 local terms energy: -156.177308 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -493.543715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.543715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543715 (E_RNA) where: Base-Base interactions energy: -339.140 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.322 local terms energy: -154.081656 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -426.224634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.224634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224634 (E_RNA) where: Base-Base interactions energy: -275.683 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.846 local terms energy: -149.695578 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -22.549 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -348.497663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497663 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.974 local terms energy: -137.708405 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -731.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.683241 (E_RNA) where: Base-Base interactions energy: -514.944 where: short stacking energy: -226.956 Base-Backbone interact. energy: -0.014 local terms energy: -216.725449 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -707.043828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.043828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.043828 (E_RNA) where: Base-Base interactions energy: -506.812 where: short stacking energy: -201.109 Base-Backbone interact. energy: -0.440 local terms energy: -199.792110 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -671.218085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.218085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.218085 (E_RNA) where: Base-Base interactions energy: -486.659 where: short stacking energy: -205.804 Base-Backbone interact. energy: -1.009 local terms energy: -183.550169 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -663.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.072737 (E_RNA) where: Base-Base interactions energy: -470.827 where: short stacking energy: -200.723 Base-Backbone interact. energy: -0.111 local terms energy: -192.135078 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -620.853530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.853530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.853530 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -185.036 Base-Backbone interact. energy: 0.236 local terms energy: -187.076756 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -570.763271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763271 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -174.298 Base-Backbone interact. energy: -1.100 local terms energy: -181.381999 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.180 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -539.840111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840111 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.622 local terms energy: -158.855716 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -529.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956732 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.804 local terms energy: -162.244715 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -386.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108147 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -116.168 Base-Backbone interact. energy: -1.814 local terms energy: -133.617186 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -338.774409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.774409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774409 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -92.751 Base-Backbone interact. energy: -2.019 local terms energy: -128.211538 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -731.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.487800 (E_RNA) where: Base-Base interactions energy: -515.868 where: short stacking energy: -222.748 Base-Backbone interact. energy: -0.005 local terms energy: -215.615508 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -707.066729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.066729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.066729 (E_RNA) where: Base-Base interactions energy: -511.567 where: short stacking energy: -200.147 Base-Backbone interact. energy: -0.180 local terms energy: -195.320183 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -671.656037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.656037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.656037 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -193.177 Base-Backbone interact. energy: -0.543 local terms energy: -203.547632 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -29.899 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -626.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.144684 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -186.697 Base-Backbone interact. energy: -1.107 local terms energy: -187.621570 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -649.997879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.997879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.997879 (E_RNA) where: Base-Base interactions energy: -463.947 where: short stacking energy: -182.244 Base-Backbone interact. energy: 1.156 local terms energy: -187.207389 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.547 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.990247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990247 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -167.208 Base-Backbone interact. energy: -1.097 local terms energy: -166.934876 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.727 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -543.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.786247 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -156.620 Base-Backbone interact. energy: 0.156 local terms energy: -159.695213 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -479.406983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406983 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -130.649 Base-Backbone interact. energy: -1.746 local terms energy: -166.360379 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -35.735 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -388.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.411999 (E_RNA) where: Base-Base interactions energy: -236.328 where: short stacking energy: -112.549 Base-Backbone interact. energy: 0.687 local terms energy: -152.770793 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -316.139209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.139209 (E_RNA) where: Base-Base interactions energy: -187.446 where: short stacking energy: -92.078 Base-Backbone interact. energy: 0.715 local terms energy: -129.408358 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -717.722146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.722146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.722146 (E_RNA) where: Base-Base interactions energy: -519.400 where: short stacking energy: -214.276 Base-Backbone interact. energy: -0.913 local terms energy: -197.409820 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -58.160 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -728.360737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.360737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.360737 (E_RNA) where: Base-Base interactions energy: -522.238 where: short stacking energy: -227.148 Base-Backbone interact. energy: -0.369 local terms energy: -205.754361 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -28.005 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -690.975675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.975675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.975675 (E_RNA) where: Base-Base interactions energy: -492.970 where: short stacking energy: -206.522 Base-Backbone interact. energy: 0.344 local terms energy: -198.349229 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -642.540891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.540891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.540891 (E_RNA) where: Base-Base interactions energy: -457.533 where: short stacking energy: -201.864 Base-Backbone interact. energy: -1.531 local terms energy: -183.476993 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -30.007 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -656.084899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.084899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.084899 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -182.361 Base-Backbone interact. energy: -1.948 local terms energy: -184.039681 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -564.186233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186233 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.065 local terms energy: -158.660908 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -479.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954723 (E_RNA) where: Base-Base interactions energy: -312.855 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.443 local terms energy: -166.656966 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -547.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013413 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -166.652 Base-Backbone interact. energy: 0.203 local terms energy: -152.549464 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -396.562097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.562097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.562097 (E_RNA) where: Base-Base interactions energy: -253.368 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.283 local terms energy: -142.910970 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -320.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.446736 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -87.771 Base-Backbone interact. energy: 0.269 local terms energy: -134.191009 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -732.605740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.605740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.605740 (E_RNA) where: Base-Base interactions energy: -534.620 where: short stacking energy: -215.847 Base-Backbone interact. energy: -0.909 local terms energy: -197.076712 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -685.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964625 (E_RNA) where: Base-Base interactions energy: -488.599 where: short stacking energy: -200.723 Base-Backbone interact. energy: -0.513 local terms energy: -196.852233 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -713.026327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.026327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.026327 (E_RNA) where: Base-Base interactions energy: -500.701 where: short stacking energy: -216.600 Base-Backbone interact. energy: -0.145 local terms energy: -212.180652 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -64.655 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -637.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.786231 (E_RNA) where: Base-Base interactions energy: -458.455 where: short stacking energy: -184.522 Base-Backbone interact. energy: -1.144 local terms energy: -178.186722 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -639.817550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.817550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817550 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.594 local terms energy: -190.026591 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -553.498783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498783 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.191 local terms energy: -177.599488 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -497.067690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.067690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067690 (E_RNA) where: Base-Base interactions energy: -334.105 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.919 local terms energy: -162.043925 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -558.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298728 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.660 local terms energy: -160.623405 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -43.468 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -368.004157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004157 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -104.873 Base-Backbone interact. energy: -1.344 local terms energy: -124.042521 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -16.014 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -244.189434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.189434 (E_RNA) where: Base-Base interactions energy: -131.092 where: short stacking energy: -77.919 Base-Backbone interact. energy: 0.800 local terms energy: -113.897341 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -7.604 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -728.790008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.790008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.790008 (E_RNA) where: Base-Base interactions energy: -530.448 where: short stacking energy: -215.324 Base-Backbone interact. energy: -0.129 local terms energy: -198.213742 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -54.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -683.947501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.947501 (E_RNA) where: Base-Base interactions energy: -493.238 where: short stacking energy: -200.838 Base-Backbone interact. energy: 0.885 local terms energy: -191.595000 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -29.985 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -714.242959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.242959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.242959 (E_RNA) where: Base-Base interactions energy: -506.372 where: short stacking energy: -216.592 Base-Backbone interact. energy: -1.421 local terms energy: -206.449703 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -613.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782514 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -182.903 Base-Backbone interact. energy: -1.551 local terms energy: -177.462528 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -650.384393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.384393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.384393 (E_RNA) where: Base-Base interactions energy: -466.450 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.742 local terms energy: -183.192136 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -566.123142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123142 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.267 local terms energy: -173.299888 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -541.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.170279 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.948 local terms energy: -154.141272 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.740352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740352 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.922 local terms energy: -129.557566 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -378.170877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.170877 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.578 local terms energy: -127.969732 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -18.638 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -237.905603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905603 (E_RNA) where: Base-Base interactions energy: -124.567 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.914 local terms energy: -112.425066 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -714.810801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.810801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.810801 (E_RNA) where: Base-Base interactions energy: -510.483 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.781 local terms energy: -203.546457 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -54.375 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -727.883727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.883727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.883727 (E_RNA) where: Base-Base interactions energy: -510.821 where: short stacking energy: -221.660 Base-Backbone interact. energy: -0.966 local terms energy: -216.096898 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -66.466 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -672.234365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.234365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.234365 (E_RNA) where: Base-Base interactions energy: -474.881 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.266 local terms energy: -197.087591 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -28.327 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -664.880735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.880735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.880735 (E_RNA) where: Base-Base interactions energy: -472.228 where: short stacking energy: -180.211 Base-Backbone interact. energy: -1.224 local terms energy: -191.429309 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -58.592 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -622.588290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.588290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.588290 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -184.122 Base-Backbone interact. energy: -0.727 local terms energy: -179.807909 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -47.669 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -564.956552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956552 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -151.035 Base-Backbone interact. energy: -1.086 local terms energy: -176.791672 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -41.918 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -538.744539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.744539 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.227 local terms energy: -162.297027 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -496.527253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527253 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -151.648 Base-Backbone interact. energy: 0.932 local terms energy: -161.058711 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -390.115357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.115357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.115357 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.046 local terms energy: -127.590574 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.121 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -253.397341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.397341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.397341 (E_RNA) where: Base-Base interactions energy: -136.619 where: short stacking energy: -80.963 Base-Backbone interact. energy: 0.528 local terms energy: -117.306748 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -738.434868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.434868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.434868 (E_RNA) where: Base-Base interactions energy: -532.088 where: short stacking energy: -227.213 Base-Backbone interact. energy: -1.194 local terms energy: -205.152762 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -716.572496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.572496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.572496 (E_RNA) where: Base-Base interactions energy: -523.574 where: short stacking energy: -192.284 Base-Backbone interact. energy: -2.450 local terms energy: -190.548713 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.881 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -677.970218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.970218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.970218 (E_RNA) where: Base-Base interactions energy: -479.053 where: short stacking energy: -200.661 Base-Backbone interact. energy: -0.673 local terms energy: -198.244380 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -56.557 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -657.577564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.577564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.577564 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -180.499 Base-Backbone interact. energy: -1.037 local terms energy: -196.845704 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -606.917855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917855 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.614 local terms energy: -179.761095 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -570.544977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544977 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.272 local terms energy: -179.539414 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.394193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.394193 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -146.919 Base-Backbone interact. energy: -1.394 local terms energy: -150.445065 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -17.216 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -509.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894865 (E_RNA) where: Base-Base interactions energy: -356.440 where: short stacking energy: -140.886 Base-Backbone interact. energy: 0.960 local terms energy: -154.414688 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -369.519139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519139 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.520 local terms energy: -129.155905 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -233.954212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.954212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.954212 (E_RNA) where: Base-Base interactions energy: -121.848 where: short stacking energy: -71.108 Base-Backbone interact. energy: 1.319 local terms energy: -113.425100 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -726.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.714735 (E_RNA) where: Base-Base interactions energy: -510.897 where: short stacking energy: -214.705 Base-Backbone interact. energy: -0.253 local terms energy: -215.564477 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -66.144 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -707.601305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.601305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.601305 (E_RNA) where: Base-Base interactions energy: -510.814 where: short stacking energy: -198.597 Base-Backbone interact. energy: -0.966 local terms energy: -195.820826 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -658.379783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.379783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.379783 (E_RNA) where: Base-Base interactions energy: -450.989 where: short stacking energy: -178.788 Base-Backbone interact. energy: -1.957 local terms energy: -205.433294 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -663.235232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.235232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.235232 (E_RNA) where: Base-Base interactions energy: -469.829 where: short stacking energy: -204.254 Base-Backbone interact. energy: -1.155 local terms energy: -192.250313 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -55.993 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -597.538059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538059 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -182.913 Base-Backbone interact. energy: -1.989 local terms energy: -178.283784 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -586.327586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327586 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -166.653 Base-Backbone interact. energy: -1.192 local terms energy: -195.086054 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -464.073536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073536 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -133.640 Base-Backbone interact. energy: 0.647 local terms energy: -136.242528 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -517.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399771 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.669 local terms energy: -158.836513 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -381.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.120647 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.103 local terms energy: -135.544809 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -27.806 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -232.686530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.686530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.686530 (E_RNA) where: Base-Base interactions energy: -112.576 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.704 local terms energy: -119.406600 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -4.616 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -711.851085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.851085 (E_RNA) where: Base-Base interactions energy: -517.576 where: short stacking energy: -190.110 Base-Backbone interact. energy: -1.600 local terms energy: -192.674782 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -47.837 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: 372 Temperature: 0.950000 Total energy: -724.671675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.671675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.671675 (E_RNA) where: Base-Base interactions energy: -504.419 where: short stacking energy: -218.249 Base-Backbone interact. energy: -0.304 local terms energy: -219.948878 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -64.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -669.873999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.873999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.873999 (E_RNA) where: Base-Base interactions energy: -479.960 where: short stacking energy: -193.351 Base-Backbone interact. energy: -1.008 local terms energy: -188.906043 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -650.415395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.415395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.415395 (E_RNA) where: Base-Base interactions energy: -454.851 where: short stacking energy: -178.982 Base-Backbone interact. energy: -0.783 local terms energy: -194.781317 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -603.354917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354917 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -182.358 Base-Backbone interact. energy: -0.200 local terms energy: -164.809082 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -44.933 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -576.255010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255010 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.279 local terms energy: -170.588223 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -43.229 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -495.420748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420748 (E_RNA) where: Base-Base interactions energy: -331.772 where: short stacking energy: -154.360 Base-Backbone interact. energy: -1.139 local terms energy: -162.509661 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -502.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194666 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.865 local terms energy: -148.897298 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -389.301954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301954 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -112.860 Base-Backbone interact. energy: 3.773 local terms energy: -146.819795 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -24.670 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -236.562659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.562659 (E_RNA) where: Base-Base interactions energy: -119.465 where: short stacking energy: -78.025 Base-Backbone interact. energy: 1.341 local terms energy: -118.437853 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -4.383 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -715.433952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.433952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.433952 (E_RNA) where: Base-Base interactions energy: -520.842 where: short stacking energy: -199.177 Base-Backbone interact. energy: -0.923 local terms energy: -193.668888 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -26.175 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -716.335164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.335164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.335164 (E_RNA) where: Base-Base interactions energy: -509.770 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.029 local terms energy: -206.535671 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -676.289779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.289779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.289779 (E_RNA) where: Base-Base interactions energy: -491.251 where: short stacking energy: -195.277 Base-Backbone interact. energy: -0.367 local terms energy: -184.671977 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -621.729105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729105 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -190.274 Base-Backbone interact. energy: 0.059 local terms energy: -183.892753 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -641.869289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.869289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.869289 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.265 local terms energy: -192.908042 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -559.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909499 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -170.144 Base-Backbone interact. energy: -2.176 local terms energy: -175.414867 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -505.133520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133520 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.892 local terms energy: -159.622026 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -483.477604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.477604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.477604 (E_RNA) where: Base-Base interactions energy: -324.263 where: short stacking energy: -127.424 Base-Backbone interact. energy: -0.236 local terms energy: -158.978846 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -380.554574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.554574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.554574 (E_RNA) where: Base-Base interactions energy: -227.344 where: short stacking energy: -116.480 Base-Backbone interact. energy: -1.064 local terms energy: -152.147250 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.442 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -234.704110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.704110 (E_RNA) where: Base-Base interactions energy: -117.010 where: short stacking energy: -76.468 Base-Backbone interact. energy: -1.397 local terms energy: -116.296484 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -737.184884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.184884 (E_RNA) where: Base-Base interactions energy: -528.613 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.461 local terms energy: -208.111207 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -29.685 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -716.062805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.062805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.062805 (E_RNA) where: Base-Base interactions energy: -517.699 where: short stacking energy: -214.976 Base-Backbone interact. energy: 0.445 local terms energy: -198.808890 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -664.545096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.545096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.545096 (E_RNA) where: Base-Base interactions energy: -459.634 where: short stacking energy: -202.053 Base-Backbone interact. energy: -0.939 local terms energy: -203.972192 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -611.032439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.032439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032439 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.169 local terms energy: -179.988803 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -633.001816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.001816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.001816 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -189.038 Base-Backbone interact. energy: 1.465 local terms energy: -188.030934 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -568.851567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.851567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851567 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -180.070 Base-Backbone interact. energy: -0.294 local terms energy: -165.355334 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -51.271 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -574.588276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588276 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.563 local terms energy: -147.570995 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -481.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219910 (E_RNA) where: Base-Base interactions energy: -325.740 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.453 local terms energy: -155.026787 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -387.749770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.749770 (E_RNA) where: Base-Base interactions energy: -245.117 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.485 local terms energy: -142.147378 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -28.386 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -240.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.009966 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.342 local terms energy: -124.894548 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -736.616994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.616994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.616994 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -218.064 Base-Backbone interact. energy: -1.230 local terms energy: -226.494044 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -689.546617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.546617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.546617 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -208.398 Base-Backbone interact. energy: -0.022 local terms energy: -183.300202 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.034 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -691.723370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.723370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.723370 (E_RNA) where: Base-Base interactions energy: -502.468 where: short stacking energy: -201.035 Base-Backbone interact. energy: 0.821 local terms energy: -190.076509 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -649.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.188319 (E_RNA) where: Base-Base interactions energy: -471.380 where: short stacking energy: -196.376 Base-Backbone interact. energy: -0.283 local terms energy: -177.524975 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -55.809 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -601.290312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290312 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -170.389 Base-Backbone interact. energy: -1.580 local terms energy: -168.418676 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -617.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.096758 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.279 local terms energy: -174.293339 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -566.797183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.797183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797183 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.486 local terms energy: -177.213274 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.283 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -468.671874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671874 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.080 local terms energy: -150.548695 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -31.478 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -397.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.797502 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -106.781 Base-Backbone interact. energy: 0.711 local terms energy: -151.073491 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -29.472 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -174.422523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.422523 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.194 local terms energy: -123.940512 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -2.097 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -742.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.311305 (E_RNA) where: Base-Base interactions energy: -517.772 where: short stacking energy: -220.145 Base-Backbone interact. energy: -1.704 local terms energy: -222.835233 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -62.712 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -671.353740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353740 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -192.332 Base-Backbone interact. energy: -0.014 local terms energy: -194.978872 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -665.591918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.591918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.591918 (E_RNA) where: Base-Base interactions energy: -467.164 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.360 local terms energy: -198.068216 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -684.641681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.641681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.641681 (E_RNA) where: Base-Base interactions energy: -496.777 where: short stacking energy: -206.140 Base-Backbone interact. energy: -0.475 local terms energy: -187.389356 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -28.359 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -628.696878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.696878 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -189.599 Base-Backbone interact. energy: -1.090 local terms energy: -180.018150 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -596.602392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602392 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.692 local terms energy: -161.497944 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.751203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.751203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751203 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -165.634 Base-Backbone interact. energy: -1.991 local terms energy: -172.923946 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -488.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474299 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -157.612 Base-Backbone interact. energy: -1.337 local terms energy: -149.934797 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -350.710390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710390 (E_RNA) where: Base-Base interactions energy: -229.389 where: short stacking energy: -107.812 Base-Backbone interact. energy: 0.912 local terms energy: -122.233202 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -161.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.878130 (E_RNA) where: Base-Base interactions energy: -55.359 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.171 local terms energy: -106.347790 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -723.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.959272 (E_RNA) where: Base-Base interactions energy: -516.551 where: short stacking energy: -226.896 Base-Backbone interact. energy: -0.563 local terms energy: -206.845219 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -673.250776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.250776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.250776 (E_RNA) where: Base-Base interactions energy: -477.460 where: short stacking energy: -215.168 Base-Backbone interact. energy: -0.069 local terms energy: -195.721409 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -58.822 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -668.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.388669 (E_RNA) where: Base-Base interactions energy: -473.190 where: short stacking energy: -196.413 Base-Backbone interact. energy: 1.037 local terms energy: -196.235029 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -54.703 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -675.402672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.402672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.402672 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -191.457 Base-Backbone interact. energy: 0.946 local terms energy: -196.123819 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -25.650 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -625.833939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.833939 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -190.454 Base-Backbone interact. energy: 1.227 local terms energy: -185.700802 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -23.459 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -563.601412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601412 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.554 local terms energy: -168.262050 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.243341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.243341 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -168.060 Base-Backbone interact. energy: -1.907 local terms energy: -167.454264 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -18.247 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -491.325164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.325164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325164 (E_RNA) where: Base-Base interactions energy: -333.758 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.667 local terms energy: -156.899417 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -343.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.996676 (E_RNA) where: Base-Base interactions energy: -224.568 where: short stacking energy: -105.134 Base-Backbone interact. energy: -1.622 local terms energy: -117.806817 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -16.716 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -189.727355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.727355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.727355 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -55.723 Base-Backbone interact. energy: 2.185 local terms energy: -132.997482 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -4.277 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -728.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.612838 (E_RNA) where: Base-Base interactions energy: -520.558 where: short stacking energy: -221.758 Base-Backbone interact. energy: -0.280 local terms energy: -207.774609 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -676.737997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.737997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.737997 (E_RNA) where: Base-Base interactions energy: -476.455 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.435 local terms energy: -199.848149 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -688.913137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.913137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.913137 (E_RNA) where: Base-Base interactions energy: -496.379 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.347 local terms energy: -192.187413 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -48.544 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -663.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.780598 (E_RNA) where: Base-Base interactions energy: -476.599 where: short stacking energy: -204.379 Base-Backbone interact. energy: -0.750 local terms energy: -186.431831 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -54.205 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -624.690500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.690500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.690500 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -179.086 Base-Backbone interact. energy: -0.008 local terms energy: -183.074426 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.092339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092339 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -165.031 Base-Backbone interact. energy: -1.049 local terms energy: -164.205188 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.729624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729624 (E_RNA) where: Base-Base interactions energy: -351.523 where: short stacking energy: -151.866 Base-Backbone interact. energy: -2.325 local terms energy: -164.880833 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -42.506 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -542.076090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076090 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.197 local terms energy: -175.812572 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -359.331314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331314 (E_RNA) where: Base-Base interactions energy: -223.898 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.438 local terms energy: -134.995942 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -183.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.749287 (E_RNA) where: Base-Base interactions energy: -66.654 where: short stacking energy: -47.280 Base-Backbone interact. energy: 1.358 local terms energy: -118.453562 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: 7.861 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -719.171526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.171526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.171526 (E_RNA) where: Base-Base interactions energy: -498.910 where: short stacking energy: -218.976 Base-Backbone interact. energy: -0.576 local terms energy: -219.684675 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -691.672522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.672522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.672522 (E_RNA) where: Base-Base interactions energy: -495.682 where: short stacking energy: -200.950 Base-Backbone interact. energy: -1.542 local terms energy: -194.447725 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -671.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.327030 (E_RNA) where: Base-Base interactions energy: -475.966 where: short stacking energy: -197.694 Base-Backbone interact. energy: 1.349 local terms energy: -196.709517 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -51.701 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -654.834757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.834757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834757 (E_RNA) where: Base-Base interactions energy: -460.663 where: short stacking energy: -197.443 Base-Backbone interact. energy: -0.067 local terms energy: -194.104801 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -57.334 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -646.098133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.098133 (E_RNA) where: Base-Base interactions energy: -453.765 where: short stacking energy: -189.133 Base-Backbone interact. energy: -0.013 local terms energy: -192.320168 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -581.570890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.570890 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -177.447 Base-Backbone interact. energy: -0.389 local terms energy: -178.721746 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -44.825 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -516.274657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.274657 (E_RNA) where: Base-Base interactions energy: -347.010 where: short stacking energy: -149.524 Base-Backbone interact. energy: 0.643 local terms energy: -169.907521 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -524.140682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140682 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.680 local terms energy: -147.675415 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -47.938 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -380.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956128 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -113.130 Base-Backbone interact. energy: 0.612 local terms energy: -133.708671 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -186.333851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.333851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.333851 (E_RNA) where: Base-Base interactions energy: -88.599 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.943 local terms energy: -96.791903 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -730.989930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.989930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.989930 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -220.391 Base-Backbone interact. energy: -0.354 local terms energy: -206.053986 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -64.503 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -713.340986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.340986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.340986 (E_RNA) where: Base-Base interactions energy: -511.785 where: short stacking energy: -205.944 Base-Backbone interact. energy: -0.820 local terms energy: -200.735264 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -56.705 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -675.831641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.831641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.831641 (E_RNA) where: Base-Base interactions energy: -477.145 where: short stacking energy: -194.755 Base-Backbone interact. energy: -0.408 local terms energy: -198.278010 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -649.788377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.788377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.788377 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -180.889 Base-Backbone interact. energy: 0.195 local terms energy: -197.774101 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -615.606079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.606079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.606079 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -188.418 Base-Backbone interact. energy: -0.040 local terms energy: -187.780753 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -624.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.305895 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -186.547 Base-Backbone interact. energy: -0.867 local terms energy: -179.432175 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -498.577666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.577666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577666 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.366 local terms energy: -156.747806 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -502.967174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.967174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967174 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.270 local terms energy: -167.763454 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -410.424394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.424394 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.603 local terms energy: -152.434000 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -32.102 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -172.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.715872 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.929 local terms energy: -117.669888 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: 4.863 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -731.225554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.225554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.225554 (E_RNA) where: Base-Base interactions energy: -519.995 where: short stacking energy: -220.275 Base-Backbone interact. energy: -0.528 local terms energy: -210.702372 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -31.632 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -710.640001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.640001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.640001 (E_RNA) where: Base-Base interactions energy: -505.671 where: short stacking energy: -209.015 Base-Backbone interact. energy: -0.569 local terms energy: -204.399741 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -682.169376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.169376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.169376 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.263 local terms energy: -193.553081 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -637.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.429043 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -190.033 Base-Backbone interact. energy: -0.328 local terms energy: -188.226995 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -617.390363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.390363 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -192.714 Base-Backbone interact. energy: -3.038 local terms energy: -177.279728 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -618.558246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.558246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.558246 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -181.044 Base-Backbone interact. energy: -1.217 local terms energy: -175.757685 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -533.489321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489321 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -168.845 Base-Backbone interact. energy: -2.173 local terms energy: -159.516294 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -527.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363460 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.550 local terms energy: -152.744469 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -424.043683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.043683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.043683 (E_RNA) where: Base-Base interactions energy: -284.878 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.921 local terms energy: -138.244507 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -186.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615848 (E_RNA) where: Base-Base interactions energy: -74.475 where: short stacking energy: -49.975 Base-Backbone interact. energy: -1.066 local terms energy: -111.074512 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -734.320109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.320109 (E_RNA) where: Base-Base interactions energy: -517.954 where: short stacking energy: -227.919 Base-Backbone interact. energy: -0.630 local terms energy: -215.735997 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -707.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.858540 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -211.409 Base-Backbone interact. energy: -1.187 local terms energy: -196.400186 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -662.232318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.232318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.232318 (E_RNA) where: Base-Base interactions energy: -467.797 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.980 local terms energy: -193.455890 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -667.596813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.596813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.596813 (E_RNA) where: Base-Base interactions energy: -487.180 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.239 local terms energy: -180.178566 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -645.798375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.798375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.798375 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -189.428 Base-Backbone interact. energy: -0.501 local terms energy: -196.461919 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -55.936 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -613.209959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.209959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.209959 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -190.873 Base-Backbone interact. energy: 0.144 local terms energy: -181.668772 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.993 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: 382 Temperature: 1.200000 Total energy: -553.770211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770211 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.279 local terms energy: -171.146641 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -506.401407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.401407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.401407 (E_RNA) where: Base-Base interactions energy: -364.040 where: short stacking energy: -146.067 Base-Backbone interact. energy: -2.333 local terms energy: -140.028127 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -438.634131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.634131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.634131 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.395 local terms energy: -152.661038 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -204.630527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.630527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.630527 (E_RNA) where: Base-Base interactions energy: -96.737 where: short stacking energy: -65.884 Base-Backbone interact. energy: 0.282 local terms energy: -108.175543 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -728.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.223202 (E_RNA) where: Base-Base interactions energy: -513.310 where: short stacking energy: -219.724 Base-Backbone interact. energy: -0.005 local terms energy: -214.907551 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -699.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.773809 (E_RNA) where: Base-Base interactions energy: -503.021 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.729 local terms energy: -196.023131 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.698 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -656.534624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.534624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.534624 (E_RNA) where: Base-Base interactions energy: -456.602 where: short stacking energy: -197.882 Base-Backbone interact. energy: -1.399 local terms energy: -198.533905 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -645.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.185645 (E_RNA) where: Base-Base interactions energy: -458.654 where: short stacking energy: -197.144 Base-Backbone interact. energy: -1.139 local terms energy: -185.392883 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -57.111 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -645.780593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.780593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.780593 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -197.994 Base-Backbone interact. energy: -0.737 local terms energy: -177.786918 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -56.345 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -589.476130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476130 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.124 local terms energy: -175.504884 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.977 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -556.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703824 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.333 local terms energy: -158.179578 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -40.993 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -469.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.898055 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.468 local terms energy: -161.366544 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -486.290812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.290812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290812 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.559 local terms energy: -146.818657 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -35.511 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -213.609952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.609952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.609952 (E_RNA) where: Base-Base interactions energy: -109.389 where: short stacking energy: -55.277 Base-Backbone interact. energy: -1.862 local terms energy: -102.358772 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: 8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -735.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.640700 (E_RNA) where: Base-Base interactions energy: -516.584 where: short stacking energy: -225.076 Base-Backbone interact. energy: -1.299 local terms energy: -217.757684 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -66.474 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: 384 Temperature: 0.950000 Total energy: -710.844158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.844158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.844158 (E_RNA) where: Base-Base interactions energy: -516.643 where: short stacking energy: -207.378 Base-Backbone interact. energy: -0.988 local terms energy: -193.212689 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -657.934864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.934864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.934864 (E_RNA) where: Base-Base interactions energy: -477.821 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.467 local terms energy: -179.647270 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -630.899677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.899677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.899677 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -178.486 Base-Backbone interact. energy: 0.756 local terms energy: -190.991792 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -42.504 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -647.129564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.129564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.129564 (E_RNA) where: Base-Base interactions energy: -450.513 where: short stacking energy: -194.121 Base-Backbone interact. energy: -1.374 local terms energy: -195.241826 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -32.433 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -597.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364761 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -181.239 Base-Backbone interact. energy: -1.268 local terms energy: -172.465012 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.511 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -524.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.675770 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -155.618 Base-Backbone interact. energy: 0.068 local terms energy: -148.610678 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -446.002157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.002157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.002157 (E_RNA) where: Base-Base interactions energy: -293.176 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.818 local terms energy: -152.007629 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.953 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -502.559814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.559814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559814 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.925 local terms energy: -145.364115 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -231.919524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.919524 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.624 local terms energy: -104.266592 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -0.607 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -741.954769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.954769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.954769 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -228.132 Base-Backbone interact. energy: -1.365 local terms energy: -209.971460 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -702.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.813876 (E_RNA) where: Base-Base interactions energy: -507.775 where: short stacking energy: -207.302 Base-Backbone interact. energy: 2.016 local terms energy: -197.054997 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -54.889 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -653.672895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.672895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.672895 (E_RNA) where: Base-Base interactions energy: -455.661 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.370 local terms energy: -197.641928 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -638.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.478256 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.178 local terms energy: -181.021958 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -649.848782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.848782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.848782 (E_RNA) where: Base-Base interactions energy: -459.492 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.515 local terms energy: -189.841296 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -594.696775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696775 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -183.248 Base-Backbone interact. energy: -0.721 local terms energy: -175.738889 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -55.783 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: 385 Temperature: 1.200000 Total energy: -564.764856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764856 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -162.264 Base-Backbone interact. energy: -1.120 local terms energy: -175.476400 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -504.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060925 (E_RNA) where: Base-Base interactions energy: -342.294 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.554 local terms energy: -161.212795 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -438.725146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.725146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.725146 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.712 local terms energy: -151.694161 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -261.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.726914 (E_RNA) where: Base-Base interactions energy: -134.632 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.300 local terms energy: -126.794319 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -5.277 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -734.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.775490 (E_RNA) where: Base-Base interactions energy: -512.806 where: short stacking energy: -224.242 Base-Backbone interact. energy: -0.650 local terms energy: -221.319592 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -712.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.896160 (E_RNA) where: Base-Base interactions energy: -512.894 where: short stacking energy: -205.683 Base-Backbone interact. energy: -0.337 local terms energy: -199.664354 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -684.007282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.007282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.007282 (E_RNA) where: Base-Base interactions energy: -488.845 where: short stacking energy: -201.369 Base-Backbone interact. energy: 0.695 local terms energy: -195.856392 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -53.575 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -662.962008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.962008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.962008 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -187.024 Base-Backbone interact. energy: -0.219 local terms energy: -196.332787 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -56.526 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -661.784318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.784318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.784318 (E_RNA) where: Base-Base interactions energy: -478.953 where: short stacking energy: -194.014 Base-Backbone interact. energy: -0.166 local terms energy: -182.666049 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -56.751 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -596.556187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556187 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -176.720 Base-Backbone interact. energy: -1.059 local terms energy: -186.803183 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -534.226054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226054 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.577 local terms energy: -168.814702 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -37.902 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.528844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528844 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.107 local terms energy: -189.176054 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -43.752 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -441.969186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.969186 (E_RNA) where: Base-Base interactions energy: -301.031 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.444 local terms energy: -140.494399 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.312 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -228.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.386620 (E_RNA) where: Base-Base interactions energy: -122.268 where: short stacking energy: -80.929 Base-Backbone interact. energy: -1.018 local terms energy: -105.100601 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -14.712 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -740.373993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.373993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.373993 (E_RNA) where: Base-Base interactions energy: -515.954 where: short stacking energy: -214.456 Base-Backbone interact. energy: -0.087 local terms energy: -224.333663 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -713.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.378036 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -203.003 Base-Backbone interact. energy: -0.916 local terms energy: -198.129390 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -53.564 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -676.869849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.869849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.869849 (E_RNA) where: Base-Base interactions energy: -479.695 where: short stacking energy: -202.166 Base-Backbone interact. energy: 1.407 local terms energy: -198.582186 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.634 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -659.102460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.102460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.102460 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.128 local terms energy: -188.819312 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -54.020 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -631.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.817480 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -187.277 Base-Backbone interact. energy: -0.425 local terms energy: -195.035224 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -28.355 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -590.904741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904741 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.653 local terms energy: -170.221813 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.261636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261636 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -149.687 Base-Backbone interact. energy: 0.931 local terms energy: -159.656534 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -516.807244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807244 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.513 local terms energy: -167.680086 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -447.641081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.641081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.641081 (E_RNA) where: Base-Base interactions energy: -298.191 where: short stacking energy: -131.420 Base-Backbone interact. energy: 2.389 local terms energy: -151.838967 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -182.384138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.384138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.384138 (E_RNA) where: Base-Base interactions energy: -84.301 where: short stacking energy: -56.652 Base-Backbone interact. energy: 0.790 local terms energy: -98.873414 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -727.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.916622 (E_RNA) where: Base-Base interactions energy: -506.620 where: short stacking energy: -217.246 Base-Backbone interact. energy: -0.365 local terms energy: -220.932102 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -712.760917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.760917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.760917 (E_RNA) where: Base-Base interactions energy: -510.484 where: short stacking energy: -216.402 Base-Backbone interact. energy: 0.091 local terms energy: -202.367987 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -674.988787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.988787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.988787 (E_RNA) where: Base-Base interactions energy: -469.765 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.919 local terms energy: -204.304508 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -665.813868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.813868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.813868 (E_RNA) where: Base-Base interactions energy: -468.294 where: short stacking energy: -201.480 Base-Backbone interact. energy: -0.352 local terms energy: -197.167454 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -56.753 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -662.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.302460 (E_RNA) where: Base-Base interactions energy: -470.094 where: short stacking energy: -196.858 Base-Backbone interact. energy: -0.056 local terms energy: -192.152672 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -593.958642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958642 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -186.224 Base-Backbone interact. energy: -0.040 local terms energy: -166.294208 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -523.109478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109478 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.425 local terms energy: -154.878455 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -489.431116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.431116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431116 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.292 local terms energy: -132.198520 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -219.644673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.644673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.644673 (E_RNA) where: Base-Base interactions energy: -98.539 where: short stacking energy: -64.774 Base-Backbone interact. energy: 0.061 local terms energy: -121.167155 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -386.008505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.008505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008505 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.336 local terms energy: -139.443719 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -724.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.397959 (E_RNA) where: Base-Base interactions energy: -517.246 where: short stacking energy: -213.865 Base-Backbone interact. energy: -0.058 local terms energy: -207.093607 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -713.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.998187 (E_RNA) where: Base-Base interactions energy: -511.994 where: short stacking energy: -205.518 Base-Backbone interact. energy: -1.050 local terms energy: -200.953857 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -668.848193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.848193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.848193 (E_RNA) where: Base-Base interactions energy: -471.713 where: short stacking energy: -188.458 Base-Backbone interact. energy: -0.168 local terms energy: -196.967036 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -31.667 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -653.192401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.192401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.192401 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -187.167 Base-Backbone interact. energy: -0.415 local terms energy: -197.374402 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -636.790892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.790892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.790892 (E_RNA) where: Base-Base interactions energy: -458.511 where: short stacking energy: -182.296 Base-Backbone interact. energy: -1.801 local terms energy: -176.478905 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -585.928549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928549 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -174.847 Base-Backbone interact. energy: -1.190 local terms energy: -167.424203 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -509.547223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547223 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.652 local terms energy: -159.795889 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -494.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.054989 (E_RNA) where: Base-Base interactions energy: -332.222 where: short stacking energy: -135.208 Base-Backbone interact. energy: -1.262 local terms energy: -160.571408 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -309.045428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045428 (E_RNA) where: Base-Base interactions energy: -185.342 where: short stacking energy: -106.197 Base-Backbone interact. energy: 1.062 local terms energy: -124.765617 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -15.694 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -293.498240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.498240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.498240 (E_RNA) where: Base-Base interactions energy: -171.285 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.755 local terms energy: -121.458441 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -13.546 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -728.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.568394 (E_RNA) where: Base-Base interactions energy: -509.886 where: short stacking energy: -225.177 Base-Backbone interact. energy: -0.462 local terms energy: -218.220493 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -66.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -706.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.313751 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -202.646 Base-Backbone interact. energy: -0.769 local terms energy: -196.109714 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -675.687422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.687422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.687422 (E_RNA) where: Base-Base interactions energy: -479.335 where: short stacking energy: -202.787 Base-Backbone interact. energy: -0.490 local terms energy: -195.862472 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -641.389430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.389430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.389430 (E_RNA) where: Base-Base interactions energy: -452.529 where: short stacking energy: -185.834 Base-Backbone interact. energy: -0.373 local terms energy: -188.487464 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -640.443480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.443480 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -195.335 Base-Backbone interact. energy: -0.271 local terms energy: -198.436125 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -581.809353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809353 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -171.445 Base-Backbone interact. energy: -1.146 local terms energy: -164.318980 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -500.018632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.018632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018632 (E_RNA) where: Base-Base interactions energy: -343.913 where: short stacking energy: -146.846 Base-Backbone interact. energy: 1.665 local terms energy: -157.771026 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -32.580 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -526.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422689 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.089 local terms energy: -171.495026 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -320.559348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.559348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.559348 (E_RNA) where: Base-Base interactions energy: -188.673 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.534 local terms energy: -131.352310 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -296.836346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.836346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.836346 (E_RNA) where: Base-Base interactions energy: -193.658 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.174 local terms energy: -103.004152 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -736.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.821677 (E_RNA) where: Base-Base interactions energy: -520.737 where: short stacking energy: -225.623 Base-Backbone interact. energy: -1.428 local terms energy: -214.656870 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -63.375 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -720.435786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.435786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.435786 (E_RNA) where: Base-Base interactions energy: -519.954 where: short stacking energy: -205.116 Base-Backbone interact. energy: -0.963 local terms energy: -199.519457 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -684.596727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.596727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.596727 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -202.640 Base-Backbone interact. energy: -0.428 local terms energy: -212.031294 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -657.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.001572 (E_RNA) where: Base-Base interactions energy: -467.435 where: short stacking energy: -188.407 Base-Backbone interact. energy: -0.837 local terms energy: -188.729630 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -49.140 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -635.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.401393 (E_RNA) where: Base-Base interactions energy: -460.901 where: short stacking energy: -187.098 Base-Backbone interact. energy: -1.226 local terms energy: -173.273939 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -53.478 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -590.805145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805145 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -194.603 Base-Backbone interact. energy: -0.213 local terms energy: -167.498069 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -511.906631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906631 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -154.414 Base-Backbone interact. energy: -1.522 local terms energy: -172.842478 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -527.988600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988600 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.419 local terms energy: -157.407536 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -339.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.201200 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -93.570 Base-Backbone interact. energy: 3.341 local terms energy: -127.129743 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -281.423464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.423464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.423464 (E_RNA) where: Base-Base interactions energy: -160.983 where: short stacking energy: -91.292 Base-Backbone interact. energy: 0.329 local terms energy: -120.770116 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -725.399205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.399205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399205 (E_RNA) where: Base-Base interactions energy: -501.938 where: short stacking energy: -231.180 Base-Backbone interact. energy: -0.323 local terms energy: -223.137656 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -708.905921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.905921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.905921 (E_RNA) where: Base-Base interactions energy: -513.068 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.769 local terms energy: -195.069395 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -684.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.270495 (E_RNA) where: Base-Base interactions energy: -487.207 where: short stacking energy: -203.591 Base-Backbone interact. energy: -0.211 local terms energy: -196.852313 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -656.206688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.206688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.206688 (E_RNA) where: Base-Base interactions energy: -458.299 where: short stacking energy: -196.907 Base-Backbone interact. energy: -0.597 local terms energy: -197.310378 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -644.037577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.037577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.037577 (E_RNA) where: Base-Base interactions energy: -456.432 where: short stacking energy: -192.360 Base-Backbone interact. energy: -0.686 local terms energy: -186.919709 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -592.742059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742059 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.602 local terms energy: -181.366519 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.219 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -556.438493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438493 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.865 local terms energy: -175.296115 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -500.582803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.582803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.582803 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -153.013 Base-Backbone interact. energy: 0.229 local terms energy: -153.613715 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -33.072 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: 392 Temperature: 1.300000 Total energy: -360.562992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.562992 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -103.556 Base-Backbone interact. energy: 0.255 local terms energy: -128.833862 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -274.332987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.332987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.332987 (E_RNA) where: Base-Base interactions energy: -173.893 where: short stacking energy: -79.819 Base-Backbone interact. energy: -1.476 local terms energy: -98.963291 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.623 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -728.947422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.947422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.947422 (E_RNA) where: Base-Base interactions energy: -516.740 where: short stacking energy: -227.894 Base-Backbone interact. energy: -0.767 local terms energy: -211.440535 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -707.621117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.621117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.621117 (E_RNA) where: Base-Base interactions energy: -508.613 where: short stacking energy: -205.250 Base-Backbone interact. energy: 0.108 local terms energy: -199.116181 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -670.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.359606 (E_RNA) where: Base-Base interactions energy: -468.269 where: short stacking energy: -194.967 Base-Backbone interact. energy: -0.795 local terms energy: -201.295575 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -657.333623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.333623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.333623 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -194.183 Base-Backbone interact. energy: -1.589 local terms energy: -190.176282 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -55.420 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -646.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.166859 (E_RNA) where: Base-Base interactions energy: -457.085 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.073 local terms energy: -189.008702 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -57.332 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -568.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800303 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -177.509 Base-Backbone interact. energy: -0.299 local terms energy: -165.159284 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.537 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -571.343327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343327 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -159.392 Base-Backbone interact. energy: 0.006 local terms energy: -170.698862 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -493.443529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443529 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -144.258 Base-Backbone interact. energy: 0.569 local terms energy: -148.798647 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -362.654668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.654668 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.328 local terms energy: -135.500293 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -230.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.625989 (E_RNA) where: Base-Base interactions energy: -123.030 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.089 local terms energy: -107.507138 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -719.038126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038126 (E_RNA) where: Base-Base interactions energy: -525.055 where: short stacking energy: -215.554 Base-Backbone interact. energy: -0.684 local terms energy: -193.299355 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -715.473274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.473274 (E_RNA) where: Base-Base interactions energy: -510.948 where: short stacking energy: -221.989 Base-Backbone interact. energy: -0.484 local terms energy: -204.041733 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -62.812 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -669.239412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.239412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.239412 (E_RNA) where: Base-Base interactions energy: -481.660 where: short stacking energy: -200.370 Base-Backbone interact. energy: -0.949 local terms energy: -186.630929 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -667.218721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.218721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.218721 (E_RNA) where: Base-Base interactions energy: -471.540 where: short stacking energy: -198.963 Base-Backbone interact. energy: -0.106 local terms energy: -195.573276 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -640.614752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.614752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.614752 (E_RNA) where: Base-Base interactions energy: -461.434 where: short stacking energy: -185.664 Base-Backbone interact. energy: -0.237 local terms energy: -178.944532 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -13.740 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -546.646897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.646897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646897 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -170.996 Base-Backbone interact. energy: 0.404 local terms energy: -162.469404 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -577.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283062 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.812 local terms energy: -183.985911 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -512.224984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.224984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224984 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.454 local terms energy: -160.876177 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -382.660781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.660781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.660781 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -119.755 Base-Backbone interact. energy: -1.454 local terms energy: -132.625329 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -23.466 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -233.301090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.301090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.301090 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -85.031 Base-Backbone interact. energy: 0.191 local terms energy: -102.009762 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -717.871956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.871956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.871956 (E_RNA) where: Base-Base interactions energy: -520.087 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.331 local terms energy: -197.453659 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -717.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.222613 (E_RNA) where: Base-Base interactions energy: -512.091 where: short stacking energy: -217.348 Base-Backbone interact. energy: -0.713 local terms energy: -204.418102 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -21.084 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -666.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.280307 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -197.440 Base-Backbone interact. energy: -1.138 local terms energy: -204.591822 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -657.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.563865 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -194.672 Base-Backbone interact. energy: -1.220 local terms energy: -185.341073 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -655.329437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.329437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.329437 (E_RNA) where: Base-Base interactions energy: -462.548 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.137 local terms energy: -192.644726 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -54.556 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -545.014057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014057 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -168.249 Base-Backbone interact. energy: -1.166 local terms energy: -168.026090 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -21.032 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -543.151027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.151027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151027 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.513 local terms energy: -164.951716 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -481.600248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600248 (E_RNA) where: Base-Base interactions energy: -333.001 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.437 local terms energy: -148.162547 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.016 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -389.084325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.084325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.084325 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.821 local terms energy: -149.083387 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -255.341874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.341874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.341874 (E_RNA) where: Base-Base interactions energy: -137.607 where: short stacking energy: -91.345 Base-Backbone interact. energy: 1.286 local terms energy: -119.020786 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -726.431091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.431091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.431091 (E_RNA) where: Base-Base interactions energy: -521.254 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.538 local terms energy: -204.638812 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -724.016057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.016057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.016057 (E_RNA) where: Base-Base interactions energy: -517.688 where: short stacking energy: -224.835 Base-Backbone interact. energy: -0.509 local terms energy: -205.818839 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -656.394657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.394657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.394657 (E_RNA) where: Base-Base interactions energy: -466.528 where: short stacking energy: -205.641 Base-Backbone interact. energy: -0.761 local terms energy: -189.105777 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -55.282 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -666.354939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.354939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.354939 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -196.710 Base-Backbone interact. energy: -0.292 local terms energy: -190.451249 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -46.806 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -645.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.875191 (E_RNA) where: Base-Base interactions energy: -467.589 where: short stacking energy: -192.454 Base-Backbone interact. energy: -0.052 local terms energy: -178.233258 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -57.206 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148419 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -162.383 Base-Backbone interact. energy: -1.004 local terms energy: -173.813286 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -501.226830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226830 (E_RNA) where: Base-Base interactions energy: -336.164 where: short stacking energy: -139.196 Base-Backbone interact. energy: -1.145 local terms energy: -163.918097 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -463.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408879 (E_RNA) where: Base-Base interactions energy: -324.461 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.504 local terms energy: -138.443959 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -371.681470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.681470 (E_RNA) where: Base-Base interactions energy: -253.435 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.848 local terms energy: -117.398654 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -228.898475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.898475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.898475 (E_RNA) where: Base-Base interactions energy: -114.424 where: short stacking energy: -69.764 Base-Backbone interact. energy: 0.519 local terms energy: -114.993690 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: 1.474 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -732.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.754529 (E_RNA) where: Base-Base interactions energy: -522.034 where: short stacking energy: -215.910 Base-Backbone interact. energy: -0.194 local terms energy: -210.526200 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -717.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.607696 (E_RNA) where: Base-Base interactions energy: -507.027 where: short stacking energy: -216.546 Base-Backbone interact. energy: -1.188 local terms energy: -209.392672 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -661.375762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.375762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.375762 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -200.609 Base-Backbone interact. energy: 0.102 local terms energy: -196.019275 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -680.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.913966 (E_RNA) where: Base-Base interactions energy: -487.341 where: short stacking energy: -207.937 Base-Backbone interact. energy: -0.901 local terms energy: -192.671934 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -58.138 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -652.834777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.834777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.834777 (E_RNA) where: Base-Base interactions energy: -467.249 where: short stacking energy: -188.156 Base-Backbone interact. energy: -1.274 local terms energy: -184.311645 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -53.458 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -577.156351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156351 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -184.587 Base-Backbone interact. energy: -0.084 local terms energy: -188.930817 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -535.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511638 (E_RNA) where: Base-Base interactions energy: -378.024 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.178 local terms energy: -157.309434 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -37.869 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -500.294556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294556 (E_RNA) where: Base-Base interactions energy: -330.150 where: short stacking energy: -152.593 Base-Backbone interact. energy: -1.086 local terms energy: -169.058834 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -403.152431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.152431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.152431 (E_RNA) where: Base-Base interactions energy: -277.674 where: short stacking energy: -111.861 Base-Backbone interact. energy: -1.016 local terms energy: -124.462779 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -261.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.162813 (E_RNA) where: Base-Base interactions energy: -130.799 where: short stacking energy: -73.098 Base-Backbone interact. energy: 0.308 local terms energy: -130.672050 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -721.543588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.543588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.543588 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -214.748 Base-Backbone interact. energy: -0.828 local terms energy: -205.941998 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -711.068809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.068809 (E_RNA) where: Base-Base interactions energy: -497.340 where: short stacking energy: -212.551 Base-Backbone interact. energy: -0.120 local terms energy: -213.608753 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -687.502062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.502062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.502062 (E_RNA) where: Base-Base interactions energy: -498.712 where: short stacking energy: -203.914 Base-Backbone interact. energy: -1.312 local terms energy: -187.478624 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -661.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.025574 (E_RNA) where: Base-Base interactions energy: -480.074 where: short stacking energy: -209.225 Base-Backbone interact. energy: -1.090 local terms energy: -179.861643 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -653.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874388 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -188.955 Base-Backbone interact. energy: -0.151 local terms energy: -208.207252 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -56.701 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -604.773447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773447 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.437 local terms energy: -188.789833 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -553.743331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743331 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.348 local terms energy: -170.168983 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -521.903625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903625 (E_RNA) where: Base-Base interactions energy: -347.217 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.099 local terms energy: -174.587935 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -407.241260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241260 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -128.102 Base-Backbone interact. energy: -1.639 local terms energy: -138.878240 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -24.335 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -273.196424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.196424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196424 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -68.365 Base-Backbone interact. energy: 0.508 local terms energy: -128.141804 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -726.656661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.656661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.656661 (E_RNA) where: Base-Base interactions energy: -518.802 where: short stacking energy: -215.495 Base-Backbone interact. energy: -2.271 local terms energy: -205.583464 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -683.599168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.599168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599168 (E_RNA) where: Base-Base interactions energy: -484.121 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.097 local terms energy: -199.381110 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -61.345 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -706.688092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.688092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.688092 (E_RNA) where: Base-Base interactions energy: -502.408 where: short stacking energy: -214.208 Base-Backbone interact. energy: -1.195 local terms energy: -203.084632 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -658.328666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.328666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.328666 (E_RNA) where: Base-Base interactions energy: -461.507 where: short stacking energy: -204.525 Base-Backbone interact. energy: -0.979 local terms energy: -195.842573 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.677 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -666.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.522075 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -194.630 Base-Backbone interact. energy: -0.655 local terms energy: -186.595550 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -578.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662878 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -181.490 Base-Backbone interact. energy: 0.206 local terms energy: -179.951910 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.250 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -523.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222214 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.017 local terms energy: -169.311735 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -490.964983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.964983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.964983 (E_RNA) where: Base-Base interactions energy: -347.473 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.891 local terms energy: -142.600906 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -419.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.217952 (E_RNA) where: Base-Base interactions energy: -278.181 where: short stacking energy: -144.034 Base-Backbone interact. energy: -1.039 local terms energy: -139.997297 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -260.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019721 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -72.179 Base-Backbone interact. energy: -1.262 local terms energy: -105.550432 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -720.288763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.288763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.288763 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -214.787 Base-Backbone interact. energy: -0.850 local terms energy: -203.580604 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -681.270125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.270125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.270125 (E_RNA) where: Base-Base interactions energy: -475.214 where: short stacking energy: -203.911 Base-Backbone interact. energy: -0.635 local terms energy: -205.420726 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -715.621426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.621426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.621426 (E_RNA) where: Base-Base interactions energy: -513.941 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.155 local terms energy: -201.525579 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -63.694 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -670.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.980274 (E_RNA) where: Base-Base interactions energy: -472.866 where: short stacking energy: -196.238 Base-Backbone interact. energy: -0.245 local terms energy: -197.869237 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -631.008145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.008145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.008145 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.047 local terms energy: -176.082496 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.696 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: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -533.951163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951163 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.913 local terms energy: -165.109492 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -513.270525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.270525 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -151.264 Base-Backbone interact. energy: 0.198 local terms energy: -146.005319 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -33.059 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -532.945279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.945279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945279 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.535 local terms energy: -160.696080 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -402.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.047339 (E_RNA) where: Base-Base interactions energy: -286.070 where: short stacking energy: -119.209 Base-Backbone interact. energy: -1.516 local terms energy: -114.461251 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.077 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -226.620283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.620283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.620283 (E_RNA) where: Base-Base interactions energy: -119.069 where: short stacking energy: -72.345 Base-Backbone interact. energy: 0.963 local terms energy: -108.514709 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -729.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.220476 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -217.830 Base-Backbone interact. energy: -1.045 local terms energy: -199.999231 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -719.552213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.552213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.552213 (E_RNA) where: Base-Base interactions energy: -516.683 where: short stacking energy: -224.659 Base-Backbone interact. energy: -1.132 local terms energy: -201.737053 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -62.233 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -662.526164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.526164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.526164 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -205.855 Base-Backbone interact. energy: -0.143 local terms energy: -181.581487 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -637.668798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.668798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.668798 (E_RNA) where: Base-Base interactions energy: -451.405 where: short stacking energy: -186.151 Base-Backbone interact. energy: -0.093 local terms energy: -186.170960 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -636.491576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.491576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.491576 (E_RNA) where: Base-Base interactions energy: -452.084 where: short stacking energy: -197.344 Base-Backbone interact. energy: -0.018 local terms energy: -184.389477 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.393 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -537.800474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800474 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.801 local terms energy: -162.892195 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -41.648 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -566.802879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802879 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.489 local terms energy: -174.319109 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -574.890967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890967 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -171.942 Base-Backbone interact. energy: -2.606 local terms energy: -169.628582 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -398.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.315252 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -118.465 Base-Backbone interact. energy: 0.413 local terms energy: -137.425170 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -240.880709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.880709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.880709 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -94.847 Base-Backbone interact. energy: 0.596 local terms energy: -123.612301 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -17.821 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -721.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.923498 (E_RNA) where: Base-Base interactions energy: -506.706 where: short stacking energy: -225.290 Base-Backbone interact. energy: -0.688 local terms energy: -214.528765 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -67.393 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -713.395907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.395907 (E_RNA) where: Base-Base interactions energy: -510.409 where: short stacking energy: -210.785 Base-Backbone interact. energy: -0.562 local terms energy: -202.425306 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -669.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.260123 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.053 local terms energy: -190.391561 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -624.583836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.583836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.583836 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.084 local terms energy: -183.977114 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -29.018 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -657.990088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.990088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.990088 (E_RNA) where: Base-Base interactions energy: -472.468 where: short stacking energy: -202.934 Base-Backbone interact. energy: -0.998 local terms energy: -184.524164 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -546.959361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959361 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.284 local terms energy: -171.835501 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -590.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606287 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -167.766 Base-Backbone interact. energy: 0.326 local terms energy: -177.258566 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -539.420932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.420932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420932 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.726 local terms energy: -154.423499 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -427.040588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.040588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.040588 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.304 local terms energy: -133.320219 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.452 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -232.472394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472394 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -70.105 Base-Backbone interact. energy: 0.041 local terms energy: -102.878845 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -5.702 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -736.658537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.658537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.658537 (E_RNA) where: Base-Base interactions energy: -528.715 where: short stacking energy: -221.535 Base-Backbone interact. energy: -1.094 local terms energy: -206.849382 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -65.862 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -675.407109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.407109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.407109 (E_RNA) where: Base-Base interactions energy: -479.762 where: short stacking energy: -197.885 Base-Backbone interact. energy: -0.195 local terms energy: -195.450217 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -709.334403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.334403 (E_RNA) where: Base-Base interactions energy: -510.348 where: short stacking energy: -207.642 Base-Backbone interact. energy: -1.591 local terms energy: -197.395397 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.612 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -646.638968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.638968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.638968 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -195.010 Base-Backbone interact. energy: 0.209 local terms energy: -191.894157 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -46.369 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: 403 Temperature: 1.100000 Total energy: -640.003350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.003350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.003350 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -185.791 Base-Backbone interact. energy: 0.507 local terms energy: -190.700036 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -602.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316280 (E_RNA) where: Base-Base interactions energy: -402.994 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.245 local terms energy: -199.077538 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -503.981876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981876 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.030 local terms energy: -161.788682 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -41.667 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: 403 Temperature: 1.250000 Total energy: -543.007481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007481 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -171.520 Base-Backbone interact. energy: 0.293 local terms energy: -158.858329 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.001 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -415.726652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.726652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.726652 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -128.292 Base-Backbone interact. energy: -1.795 local terms energy: -149.760941 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -33.070 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -250.297720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.297720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.297720 (E_RNA) where: Base-Base interactions energy: -142.483 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.440 local terms energy: -107.374716 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -689.526427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.526427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.526427 (E_RNA) where: Base-Base interactions energy: -489.171 where: short stacking energy: -204.038 Base-Backbone interact. energy: 0.128 local terms energy: -200.482942 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -726.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.993669 (E_RNA) where: Base-Base interactions energy: -517.519 where: short stacking energy: -225.470 Base-Backbone interact. energy: -0.725 local terms energy: -208.749541 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -68.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -703.360095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.360095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.360095 (E_RNA) where: Base-Base interactions energy: -497.921 where: short stacking energy: -208.740 Base-Backbone interact. energy: -0.768 local terms energy: -204.671121 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -649.505255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.505255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.505255 (E_RNA) where: Base-Base interactions energy: -477.471 where: short stacking energy: -202.993 Base-Backbone interact. energy: -0.515 local terms energy: -171.518416 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -634.987270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.987270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.987270 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.297 local terms energy: -185.404278 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -586.663523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.663523 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.870 local terms energy: -160.073690 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.985 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -554.287132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287132 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.119 local terms energy: -162.479801 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -493.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125681 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.229 local terms energy: -158.620505 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -387.376411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.376411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.376411 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.953 local terms energy: -144.062339 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -20.750 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -244.844248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.844248 (E_RNA) where: Base-Base interactions energy: -126.080 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.706 local terms energy: -118.058891 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -6.507 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -691.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.816214 (E_RNA) where: Base-Base interactions energy: -497.055 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.376 local terms energy: -194.385116 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -710.815937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.815937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.815937 (E_RNA) where: Base-Base interactions energy: -511.393 where: short stacking energy: -205.345 Base-Backbone interact. energy: -0.618 local terms energy: -198.805766 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -53.727 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -706.396847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.396847 (E_RNA) where: Base-Base interactions energy: -494.475 where: short stacking energy: -213.912 Base-Backbone interact. energy: -1.705 local terms energy: -210.217042 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -650.776786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.776786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.776786 (E_RNA) where: Base-Base interactions energy: -456.767 where: short stacking energy: -194.179 Base-Backbone interact. energy: -1.226 local terms energy: -192.784022 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -660.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.973301 (E_RNA) where: Base-Base interactions energy: -477.945 where: short stacking energy: -193.997 Base-Backbone interact. energy: -0.797 local terms energy: -182.231529 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -50.786 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.036926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.036926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036926 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -176.665 Base-Backbone interact. energy: -1.110 local terms energy: -158.896845 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -572.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352037 (E_RNA) where: Base-Base interactions energy: -387.009 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.177 local terms energy: -185.166404 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -497.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.013423 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -148.879 Base-Backbone interact. energy: -1.023 local terms energy: -155.317930 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -387.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649268 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -112.280 Base-Backbone interact. energy: 3.076 local terms energy: -137.743448 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -221.180889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180889 (E_RNA) where: Base-Base interactions energy: -116.742 where: short stacking energy: -75.548 Base-Backbone interact. energy: -1.435 local terms energy: -103.003921 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -2.306 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -716.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.725300 (E_RNA) where: Base-Base interactions energy: -516.156 where: short stacking energy: -203.239 Base-Backbone interact. energy: 0.016 local terms energy: -200.585938 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -679.731813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.731813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.731813 (E_RNA) where: Base-Base interactions energy: -473.828 where: short stacking energy: -187.512 Base-Backbone interact. energy: -0.127 local terms energy: -205.777119 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -705.253850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.253850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.253850 (E_RNA) where: Base-Base interactions energy: -496.419 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.301 local terms energy: -208.533268 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -25.459 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -640.117161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.117161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.117161 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -189.385 Base-Backbone interact. energy: -0.708 local terms energy: -188.503977 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -29.870 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -643.066320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.066320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.066320 (E_RNA) where: Base-Base interactions energy: -457.417 where: short stacking energy: -181.377 Base-Backbone interact. energy: -1.205 local terms energy: -184.444351 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -51.653 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -572.690673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690673 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -180.295 Base-Backbone interact. energy: -1.709 local terms energy: -177.654003 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -45.429 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -522.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236714 (E_RNA) where: Base-Base interactions energy: -351.048 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.092 local terms energy: -171.095990 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -532.450013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450013 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -145.686 Base-Backbone interact. energy: -1.212 local terms energy: -163.491639 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -38.954 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -431.859924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.859924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.859924 (E_RNA) where: Base-Base interactions energy: -283.852 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.207 local terms energy: -147.801107 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.607 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -235.887947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.887947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.887947 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.277 local terms energy: -113.711068 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -726.565447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.565447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.565447 (E_RNA) where: Base-Base interactions energy: -515.682 where: short stacking energy: -216.612 Base-Backbone interact. energy: -0.233 local terms energy: -210.650932 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -724.475346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.475346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.475346 (E_RNA) where: Base-Base interactions energy: -514.818 where: short stacking energy: -230.904 Base-Backbone interact. energy: -0.731 local terms energy: -208.926217 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -663.972671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.972671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.972671 (E_RNA) where: Base-Base interactions energy: -465.135 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.100 local terms energy: -198.737659 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -661.421106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.421106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.421106 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.748 local terms energy: -190.240145 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -25.308 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -630.112960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.112960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.112960 (E_RNA) where: Base-Base interactions energy: -453.203 where: short stacking energy: -195.372 Base-Backbone interact. energy: -0.732 local terms energy: -176.177839 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -53.371 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -556.820387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820387 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.395 local terms energy: -176.978181 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -519.848879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.848879 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -153.515 Base-Backbone interact. energy: -1.269 local terms energy: -167.316772 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -36.441 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -531.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666273 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.170 local terms energy: -168.277365 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -433.449174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.449174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.449174 (E_RNA) where: Base-Base interactions energy: -295.002 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.105 local terms energy: -138.342288 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.458 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -279.231786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.231786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.231786 (E_RNA) where: Base-Base interactions energy: -157.900 where: short stacking energy: -70.078 Base-Backbone interact. energy: -1.368 local terms energy: -119.964248 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -0.861 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -734.091402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.091402 (E_RNA) where: Base-Base interactions energy: -524.367 where: short stacking energy: -227.072 Base-Backbone interact. energy: -0.695 local terms energy: -209.029602 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -721.058439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.058439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.058439 (E_RNA) where: Base-Base interactions energy: -511.095 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.589 local terms energy: -209.374362 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -689.258682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.258682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.258682 (E_RNA) where: Base-Base interactions energy: -490.737 where: short stacking energy: -208.020 Base-Backbone interact. energy: -0.136 local terms energy: -198.385028 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -669.062485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.062485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.062485 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.583 local terms energy: -195.681930 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -568.344149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344149 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.485 local terms energy: -166.115667 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -45.352 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -594.821755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821755 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.963 local terms energy: -172.048547 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -589.603160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603160 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.741 local terms energy: -179.847454 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -512.140559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140559 (E_RNA) where: Base-Base interactions energy: -356.501 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.503 local terms energy: -155.135905 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -391.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518070 (E_RNA) where: Base-Base interactions energy: -265.197 where: short stacking energy: -110.532 Base-Backbone interact. energy: -1.796 local terms energy: -124.524901 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -288.390172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.390172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.390172 (E_RNA) where: Base-Base interactions energy: -177.978 where: short stacking energy: -81.837 Base-Backbone interact. energy: 0.042 local terms energy: -110.454242 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.292 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -727.941872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.941872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.941872 (E_RNA) where: Base-Base interactions energy: -512.230 where: short stacking energy: -218.601 Base-Backbone interact. energy: -1.372 local terms energy: -214.339978 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -717.564835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.564835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.564835 (E_RNA) where: Base-Base interactions energy: -515.180 where: short stacking energy: -219.069 Base-Backbone interact. energy: -0.798 local terms energy: -201.586475 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -31.754 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -678.369361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.369361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.369361 (E_RNA) where: Base-Base interactions energy: -489.137 where: short stacking energy: -210.398 Base-Backbone interact. energy: -0.341 local terms energy: -188.891993 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -675.778462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.778462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.778462 (E_RNA) where: Base-Base interactions energy: -478.940 where: short stacking energy: -210.001 Base-Backbone interact. energy: -1.098 local terms energy: -195.740654 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -573.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871375 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -169.020 Base-Backbone interact. energy: -1.270 local terms energy: -182.425372 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -47.658 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -596.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833867 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -187.851 Base-Backbone interact. energy: -0.117 local terms energy: -170.545379 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -49.492 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: 409 Temperature: 1.200000 Total energy: -557.020052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020052 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.191 local terms energy: -159.084413 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -461.939372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.939372 (E_RNA) where: Base-Base interactions energy: -312.598 where: short stacking energy: -139.579 Base-Backbone interact. energy: -1.192 local terms energy: -148.149978 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -470.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572090 (E_RNA) where: Base-Base interactions energy: -341.891 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.339 local terms energy: -128.342287 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -26.450 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -307.043776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.043776 (E_RNA) where: Base-Base interactions energy: -178.165 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.066 local terms energy: -128.812310 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -725.751909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751909 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -214.064 Base-Backbone interact. energy: -0.257 local terms energy: -206.546995 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -729.892520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.892520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.892520 (E_RNA) where: Base-Base interactions energy: -519.978 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.244 local terms energy: -209.670212 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -61.241 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -672.237519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.237519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.237519 (E_RNA) where: Base-Base interactions energy: -477.782 where: short stacking energy: -198.359 Base-Backbone interact. energy: -1.159 local terms energy: -193.295677 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -681.542152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.542152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.542152 (E_RNA) where: Base-Base interactions energy: -499.437 where: short stacking energy: -218.781 Base-Backbone interact. energy: -0.414 local terms energy: -181.690379 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -24.548 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -629.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.772185 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -186.864 Base-Backbone interact. energy: -1.448 local terms energy: -180.944656 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -562.579509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579509 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.420 local terms energy: -177.347285 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -26.462 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -537.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153850 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.500 local terms energy: -158.037266 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -493.409713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409713 (E_RNA) where: Base-Base interactions energy: -323.353 where: short stacking energy: -144.525 Base-Backbone interact. energy: -1.478 local terms energy: -168.578640 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -479.990378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990378 (E_RNA) where: Base-Base interactions energy: -328.064 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.075 local terms energy: -151.851014 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -290.742765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.742765 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -94.149 Base-Backbone interact. energy: 1.844 local terms energy: -104.549905 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -6.166 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -728.823748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.823748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.823748 (E_RNA) where: Base-Base interactions energy: -521.574 where: short stacking energy: -220.331 Base-Backbone interact. energy: -1.050 local terms energy: -206.199527 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -727.844417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.844417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.844417 (E_RNA) where: Base-Base interactions energy: -518.142 where: short stacking energy: -218.951 Base-Backbone interact. energy: -0.973 local terms energy: -208.729334 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -677.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.509124 (E_RNA) where: Base-Base interactions energy: -487.773 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.053 local terms energy: -189.683805 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -686.311456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.311456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.311456 (E_RNA) where: Base-Base interactions energy: -490.630 where: short stacking energy: -202.637 Base-Backbone interact. energy: -0.585 local terms energy: -195.096469 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -641.342836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.342836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.342836 (E_RNA) where: Base-Base interactions energy: -465.873 where: short stacking energy: -190.703 Base-Backbone interact. energy: 0.864 local terms energy: -176.333753 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -563.525981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525981 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.395 local terms energy: -172.953539 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.215 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -527.439484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439484 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -155.298 Base-Backbone interact. energy: -1.120 local terms energy: -155.793236 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -516.513382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513382 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.719 local terms energy: -156.289463 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -426.216268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.216268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.216268 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.462 local terms energy: -148.607973 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -283.923720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.923720 (E_RNA) where: Base-Base interactions energy: -182.611 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.617 local terms energy: -100.695777 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -718.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.090527 (E_RNA) where: Base-Base interactions energy: -518.528 where: short stacking energy: -225.099 Base-Backbone interact. energy: -0.046 local terms energy: -199.516365 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -55.856 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -722.403763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.403763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.403763 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -226.988 Base-Backbone interact. energy: -0.028 local terms energy: -210.670251 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -681.287527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.287527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.287527 (E_RNA) where: Base-Base interactions energy: -487.130 where: short stacking energy: -203.791 Base-Backbone interact. energy: 0.423 local terms energy: -194.580347 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -668.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.988434 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -202.399 Base-Backbone interact. energy: -0.906 local terms energy: -186.232640 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -635.988851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.988851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.988851 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -179.022 Base-Backbone interact. energy: -1.188 local terms energy: -191.132575 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.482 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -565.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873675 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -179.484 Base-Backbone interact. energy: 0.409 local terms energy: -180.054198 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -491.786639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.786639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.786639 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.496 local terms energy: -155.886062 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -520.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232058 (E_RNA) where: Base-Base interactions energy: -356.766 where: short stacking energy: -153.911 Base-Backbone interact. energy: 0.624 local terms energy: -164.089811 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -458.073807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.073807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073807 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -141.158 Base-Backbone interact. energy: -1.013 local terms energy: -151.880510 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -259.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029353 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.590 local terms energy: -110.293786 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -722.791428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.791428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.791428 (E_RNA) where: Base-Base interactions energy: -517.345 where: short stacking energy: -213.111 Base-Backbone interact. energy: -1.655 local terms energy: -203.791557 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -56.362 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -722.413617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.413617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.413617 (E_RNA) where: Base-Base interactions energy: -514.328 where: short stacking energy: -214.430 Base-Backbone interact. energy: -0.010 local terms energy: -208.075359 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -63.894 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -679.800669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.800669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.800669 (E_RNA) where: Base-Base interactions energy: -481.540 where: short stacking energy: -196.740 Base-Backbone interact. energy: 1.382 local terms energy: -199.643165 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -675.256027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.256027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.256027 (E_RNA) where: Base-Base interactions energy: -484.405 where: short stacking energy: -205.803 Base-Backbone interact. energy: -0.802 local terms energy: -190.049089 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -53.757 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -604.338029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338029 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -176.791 Base-Backbone interact. energy: -3.024 local terms energy: -165.766961 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -497.777335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777335 (E_RNA) where: Base-Base interactions energy: -338.883 where: short stacking energy: -163.097 Base-Backbone interact. energy: 0.311 local terms energy: -159.204800 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -37.960 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -554.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987165 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -163.090 Base-Backbone interact. energy: 0.397 local terms energy: -172.336588 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.388 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -523.915680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915680 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.279 local terms energy: -145.172930 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -453.340892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.340892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.340892 (E_RNA) where: Base-Base interactions energy: -314.623 where: short stacking energy: -144.866 Base-Backbone interact. energy: 1.048 local terms energy: -139.766038 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -250.324438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.324438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.324438 (E_RNA) where: Base-Base interactions energy: -128.239 where: short stacking energy: -85.546 Base-Backbone interact. energy: 2.050 local terms energy: -124.135110 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -16.376 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -730.255767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.255767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.255767 (E_RNA) where: Base-Base interactions energy: -521.702 where: short stacking energy: -221.577 Base-Backbone interact. energy: -0.772 local terms energy: -207.781810 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -717.205936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.205936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.205936 (E_RNA) where: Base-Base interactions energy: -517.098 where: short stacking energy: -216.218 Base-Backbone interact. energy: 1.123 local terms energy: -201.230653 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -685.191991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.191991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.191991 (E_RNA) where: Base-Base interactions energy: -489.532 where: short stacking energy: -203.954 Base-Backbone interact. energy: -0.057 local terms energy: -195.602356 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -659.071935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.071935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.071935 (E_RNA) where: Base-Base interactions energy: -467.005 where: short stacking energy: -197.721 Base-Backbone interact. energy: -0.270 local terms energy: -191.796400 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -54.125 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -614.073851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.073851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073851 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -179.155 Base-Backbone interact. energy: -1.856 local terms energy: -181.285389 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -526.651747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651747 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -142.371 Base-Backbone interact. energy: -1.029 local terms energy: -152.656475 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -29.344 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: -545.982522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982522 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -158.041 Base-Backbone interact. energy: 0.286 local terms energy: -161.745353 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -41.923 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -519.656568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.656568 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.731 local terms energy: -155.631165 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -463.858237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.858237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858237 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -132.935 Base-Backbone interact. energy: -1.275 local terms energy: -163.073513 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -40.666 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -240.556513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.556513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.556513 (E_RNA) where: Base-Base interactions energy: -136.688 where: short stacking energy: -53.026 Base-Backbone interact. energy: 0.896 local terms energy: -104.764076 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -736.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.213914 (E_RNA) where: Base-Base interactions energy: -513.918 where: short stacking energy: -214.451 Base-Backbone interact. energy: -1.321 local terms energy: -220.974868 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -713.824553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.824553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.824553 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -201.509 Base-Backbone interact. energy: -0.627 local terms energy: -203.212284 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -54.000 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -686.325948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.325948 (E_RNA) where: Base-Base interactions energy: -493.175 where: short stacking energy: -202.284 Base-Backbone interact. energy: -1.030 local terms energy: -192.120600 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -26.868 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -653.744870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.744870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.744870 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -196.467 Base-Backbone interact. energy: -1.259 local terms energy: -188.367895 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -626.145789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.145789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.145789 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -183.700 Base-Backbone interact. energy: -0.527 local terms energy: -188.273192 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -48.815 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.409853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409853 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -174.774 Base-Backbone interact. energy: -1.081 local terms energy: -175.527719 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -513.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548506 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.930 local terms energy: -161.206075 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -524.854945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854945 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.167 local terms energy: -159.447480 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -432.807168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807168 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.993 local terms energy: -156.767479 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.135 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -251.349088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.349088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.349088 (E_RNA) where: Base-Base interactions energy: -126.513 where: short stacking energy: -68.002 Base-Backbone interact. energy: -1.835 local terms energy: -123.000603 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -729.410771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.410771 (E_RNA) where: Base-Base interactions energy: -509.692 where: short stacking energy: -221.239 Base-Backbone interact. energy: -0.809 local terms energy: -218.909345 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -702.344504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.344504 (E_RNA) where: Base-Base interactions energy: -500.313 where: short stacking energy: -200.848 Base-Backbone interact. energy: -1.416 local terms energy: -200.615052 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -28.209 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -672.235424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235424 (E_RNA) where: Base-Base interactions energy: -475.960 where: short stacking energy: -198.733 Base-Backbone interact. energy: -0.028 local terms energy: -196.247144 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -667.791575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.791575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.791575 (E_RNA) where: Base-Base interactions energy: -464.735 where: short stacking energy: -198.132 Base-Backbone interact. energy: -1.951 local terms energy: -201.105920 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -27.822 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -623.654682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.654682 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -183.807 Base-Backbone interact. energy: -0.632 local terms energy: -185.365578 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.442100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442100 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.525 local terms energy: -172.440750 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -536.009601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009601 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.845 local terms energy: -166.188450 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -484.248205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.248205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.248205 (E_RNA) where: Base-Base interactions energy: -337.866 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.725 local terms energy: -145.656451 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -398.378716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.378716 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -113.342 Base-Backbone interact. energy: -1.325 local terms energy: -151.627583 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -29.553 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -262.889108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.889108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889108 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -72.040 Base-Backbone interact. energy: -3.131 local terms energy: -125.819224 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -725.485863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.485863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.485863 (E_RNA) where: Base-Base interactions energy: -517.097 where: short stacking energy: -220.768 Base-Backbone interact. energy: -0.188 local terms energy: -208.200680 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -704.409471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.409471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.409471 (E_RNA) where: Base-Base interactions energy: -505.694 where: short stacking energy: -201.000 Base-Backbone interact. energy: -1.654 local terms energy: -197.060726 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -53.712 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -664.157712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.157712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.157712 (E_RNA) where: Base-Base interactions energy: -464.314 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.960 local terms energy: -198.884247 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -52.131 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -674.952683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.952683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.952683 (E_RNA) where: Base-Base interactions energy: -480.588 where: short stacking energy: -200.072 Base-Backbone interact. energy: 1.035 local terms energy: -195.399833 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -633.858199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.858199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.858199 (E_RNA) where: Base-Base interactions energy: -462.845 where: short stacking energy: -186.156 Base-Backbone interact. energy: 0.587 local terms energy: -171.600082 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.946 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -553.781512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781512 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -161.331 Base-Backbone interact. energy: 3.638 local terms energy: -179.790013 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -556.986047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986047 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -157.373 Base-Backbone interact. energy: -1.620 local terms energy: -176.463093 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -498.169504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.169504 (E_RNA) where: Base-Base interactions energy: -342.295 where: short stacking energy: -144.471 Base-Backbone interact. energy: -1.121 local terms energy: -154.753535 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -34.890 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -402.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251729 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -124.629 Base-Backbone interact. energy: -1.639 local terms energy: -141.141647 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -295.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.740956 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -79.950 Base-Backbone interact. energy: -1.573 local terms energy: -123.425084 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -731.740420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.740420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.740420 (E_RNA) where: Base-Base interactions energy: -520.044 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.237 local terms energy: -210.458749 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -727.307256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.307256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.307256 (E_RNA) where: Base-Base interactions energy: -524.976 where: short stacking energy: -212.284 Base-Backbone interact. energy: -0.155 local terms energy: -202.176495 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -682.842744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.842744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.842744 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.106 local terms energy: -199.391976 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -55.371 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -672.449425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.449425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.449425 (E_RNA) where: Base-Base interactions energy: -471.800 where: short stacking energy: -200.474 Base-Backbone interact. energy: 0.769 local terms energy: -201.418114 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -61.073 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -610.277469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277469 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -185.218 Base-Backbone interact. energy: 1.103 local terms energy: -164.816716 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.586500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586500 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.669 local terms energy: -176.264525 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -564.515241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515241 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.227 local terms energy: -181.629304 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -480.020279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.020279 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.286 local terms energy: -145.072611 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -376.353174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353174 (E_RNA) where: Base-Base interactions energy: -239.209 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.484 local terms energy: -136.659914 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -300.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.236462 (E_RNA) where: Base-Base interactions energy: -190.268 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.573 local terms energy: -109.395845 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -729.497432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.497432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.497432 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -220.613 Base-Backbone interact. energy: -1.425 local terms energy: -199.487357 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -680.628652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.628652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.628652 (E_RNA) where: Base-Base interactions energy: -479.204 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.451 local terms energy: -200.973448 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -701.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.491983 (E_RNA) where: Base-Base interactions energy: -525.937 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.585 local terms energy: -174.969718 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.571 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -670.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.075814 (E_RNA) where: Base-Base interactions energy: -475.620 where: short stacking energy: -199.626 Base-Backbone interact. energy: -0.002 local terms energy: -194.453933 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -622.314602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.314602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.314602 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -192.653 Base-Backbone interact. energy: 0.825 local terms energy: -180.138515 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.253538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253538 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.610 local terms energy: -173.632907 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.341 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -548.749596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749596 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -169.350 Base-Backbone interact. energy: -1.429 local terms energy: -170.411402 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.368 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -504.746812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746812 (E_RNA) where: Base-Base interactions energy: -338.671 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.272 local terms energy: -165.803106 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -40.076 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -396.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.397661 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.321 local terms energy: -156.825268 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -35.046 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -281.948530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.948530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.948530 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -79.396 Base-Backbone interact. energy: -1.365 local terms energy: -117.752478 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -23.127 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -729.733704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.733704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.733704 (E_RNA) where: Base-Base interactions energy: -514.991 where: short stacking energy: -212.290 Base-Backbone interact. energy: -2.361 local terms energy: -212.381168 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -679.407082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.407082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.407082 (E_RNA) where: Base-Base interactions energy: -477.153 where: short stacking energy: -198.253 Base-Backbone interact. energy: -0.117 local terms energy: -202.136897 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -27.163 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -698.852244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.852244 (E_RNA) where: Base-Base interactions energy: -494.224 where: short stacking energy: -209.675 Base-Backbone interact. energy: -0.947 local terms energy: -203.681330 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -55.855 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -667.646936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646936 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -196.437 Base-Backbone interact. energy: -0.291 local terms energy: -199.957489 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -629.616149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.616149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.616149 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -194.778 Base-Backbone interact. energy: 1.375 local terms energy: -183.324542 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -556.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114235 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.098 local terms energy: -188.160758 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -557.423668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423668 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.449 local terms energy: -160.527699 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -494.560328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560328 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.611 local terms energy: -157.191803 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -371.902251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.902251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.902251 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -112.974 Base-Backbone interact. energy: 0.073 local terms energy: -151.926452 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -279.901032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901032 (E_RNA) where: Base-Base interactions energy: -161.362 where: short stacking energy: -89.445 Base-Backbone interact. energy: 1.508 local terms energy: -120.047472 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -723.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.202583 (E_RNA) where: Base-Base interactions energy: -506.847 where: short stacking energy: -216.482 Base-Backbone interact. energy: -1.142 local terms energy: -215.213275 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -710.372903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.372903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.372903 (E_RNA) where: Base-Base interactions energy: -514.235 where: short stacking energy: -210.392 Base-Backbone interact. energy: -0.706 local terms energy: -195.431542 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -674.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.348233 (E_RNA) where: Base-Base interactions energy: -477.165 where: short stacking energy: -200.001 Base-Backbone interact. energy: 0.604 local terms energy: -197.786362 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -664.919516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.919516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.919516 (E_RNA) where: Base-Base interactions energy: -465.271 where: short stacking energy: -195.679 Base-Backbone interact. energy: -0.279 local terms energy: -199.369476 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -617.220339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.220339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.220339 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -180.676 Base-Backbone interact. energy: 0.179 local terms energy: -183.553597 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.527280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527280 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -177.956 Base-Backbone interact. energy: -0.264 local terms energy: -179.360737 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -543.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376347 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.247 local terms energy: -181.883575 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.754 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -486.050873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050873 (E_RNA) where: Base-Base interactions energy: -333.754 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.789 local terms energy: -151.508065 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -33.801 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -400.829085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.829085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.829085 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.546 local terms energy: -153.537859 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -20.642 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -233.465323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.465323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.465323 (E_RNA) where: Base-Base interactions energy: -125.712 where: short stacking energy: -68.911 Base-Backbone interact. energy: 0.274 local terms energy: -108.027876 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -736.536463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.536463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.536463 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -223.880 Base-Backbone interact. energy: -0.379 local terms energy: -218.958437 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -63.977 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -720.302197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.302197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.302197 (E_RNA) where: Base-Base interactions energy: -526.041 where: short stacking energy: -215.171 Base-Backbone interact. energy: -0.727 local terms energy: -193.534721 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -671.211393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.211393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.211393 (E_RNA) where: Base-Base interactions energy: -485.141 where: short stacking energy: -199.874 Base-Backbone interact. energy: -0.294 local terms energy: -185.776133 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -672.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.631125 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -202.434 Base-Backbone interact. energy: -0.169 local terms energy: -191.479815 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -612.563693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563693 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -180.345 Base-Backbone interact. energy: -0.576 local terms energy: -188.552232 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.056043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056043 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -165.635 Base-Backbone interact. energy: -1.194 local terms energy: -175.892198 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -581.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633681 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -173.495 Base-Backbone interact. energy: 3.116 local terms energy: -173.718741 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -44.747 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -461.312195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312195 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -124.612 Base-Backbone interact. energy: 2.598 local terms energy: -152.575574 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -464.472342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.472342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.472342 (E_RNA) where: Base-Base interactions energy: -318.379 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.105 local terms energy: -145.988069 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -244.421305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.421305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.421305 (E_RNA) where: Base-Base interactions energy: -119.172 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.503 local terms energy: -124.746227 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -735.214658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.214658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.214658 (E_RNA) where: Base-Base interactions energy: -512.930 where: short stacking energy: -215.212 Base-Backbone interact. energy: -1.030 local terms energy: -221.254474 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -705.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749651 (E_RNA) where: Base-Base interactions energy: -485.263 where: short stacking energy: -209.462 Base-Backbone interact. energy: -0.669 local terms energy: -219.817396 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -703.449456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.449456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.449456 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.182 local terms energy: -198.658188 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -57.335 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -666.048852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.048852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.048852 (E_RNA) where: Base-Base interactions energy: -477.900 where: short stacking energy: -198.240 Base-Backbone interact. energy: -0.353 local terms energy: -187.796056 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -597.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819298 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -181.357 Base-Backbone interact. energy: -2.475 local terms energy: -176.591015 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -575.434312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434312 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.197 local terms energy: -174.807494 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949223 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.117 local terms energy: -164.617347 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -44.244 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -458.866210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.866210 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -133.287 Base-Backbone interact. energy: -1.705 local terms energy: -162.161942 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -422.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.946552 (E_RNA) where: Base-Base interactions energy: -289.090 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.161 local terms energy: -133.695682 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -18.993 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -234.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.310284 (E_RNA) where: Base-Base interactions energy: -124.856 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.378 local terms energy: -109.075591 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -728.801036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.801036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.801036 (E_RNA) where: Base-Base interactions energy: -515.452 where: short stacking energy: -218.410 Base-Backbone interact. energy: -1.454 local terms energy: -211.895269 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -691.350192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.350192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.350192 (E_RNA) where: Base-Base interactions energy: -486.852 where: short stacking energy: -199.498 Base-Backbone interact. energy: 0.373 local terms energy: -204.871004 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -674.528562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.528562 (E_RNA) where: Base-Base interactions energy: -474.245 where: short stacking energy: -204.521 Base-Backbone interact. energy: -0.757 local terms energy: -199.526692 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -57.663 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -691.026430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.026430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.026430 (E_RNA) where: Base-Base interactions energy: -509.556 where: short stacking energy: -196.173 Base-Backbone interact. energy: -1.981 local terms energy: -179.489374 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -598.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493032 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -177.824 Base-Backbone interact. energy: 0.553 local terms energy: -183.216081 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.962604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962604 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.289 local terms energy: -169.183284 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.352619 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -173.932 Base-Backbone interact. energy: 3.482 local terms energy: -172.216052 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -43.885 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: 424 Temperature: 1.250000 Total energy: -444.998276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.998276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.998276 (E_RNA) where: Base-Base interactions energy: -292.408 where: short stacking energy: -129.958 Base-Backbone interact. energy: -2.344 local terms energy: -150.245719 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -34.260 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -370.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.149804 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -113.269 Base-Backbone interact. energy: 2.294 local terms energy: -122.996661 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -248.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.237708 (E_RNA) where: Base-Base interactions energy: -136.582 where: short stacking energy: -72.574 Base-Backbone interact. energy: 1.469 local terms energy: -113.124224 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -737.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.484154 (E_RNA) where: Base-Base interactions energy: -520.045 where: short stacking energy: -222.175 Base-Backbone interact. energy: -0.285 local terms energy: -217.154439 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -67.769 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -697.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.007787 (E_RNA) where: Base-Base interactions energy: -494.734 where: short stacking energy: -202.929 Base-Backbone interact. energy: 1.246 local terms energy: -203.519452 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -691.493395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.493395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.493395 (E_RNA) where: Base-Base interactions energy: -484.621 where: short stacking energy: -200.716 Base-Backbone interact. energy: 0.881 local terms energy: -207.753109 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -685.218225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218225 (E_RNA) where: Base-Base interactions energy: -489.098 where: short stacking energy: -201.337 Base-Backbone interact. energy: -0.178 local terms energy: -195.942088 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -55.026 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -615.894350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.894350 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -179.216 Base-Backbone interact. energy: -1.553 local terms energy: -183.969059 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -606.733057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733057 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.145 local terms energy: -180.471876 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -51.985 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -559.927817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927817 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.219 local terms energy: -177.965518 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -467.010754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.010754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010754 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -159.385 Base-Backbone interact. energy: 1.423 local terms energy: -160.023310 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -19.141 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -368.186087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.186087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186087 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.456 local terms energy: -142.702189 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -239.933652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.933652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.933652 (E_RNA) where: Base-Base interactions energy: -120.136 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.576 local terms energy: -119.221037 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -732.840790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.840790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.840790 (E_RNA) where: Base-Base interactions energy: -521.289 where: short stacking energy: -221.561 Base-Backbone interact. energy: -0.579 local terms energy: -210.972333 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -66.379 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -694.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.041202 (E_RNA) where: Base-Base interactions energy: -487.831 where: short stacking energy: -211.649 Base-Backbone interact. energy: -0.694 local terms energy: -205.516589 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -59.871 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -696.114266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.114266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.114266 (E_RNA) where: Base-Base interactions energy: -492.406 where: short stacking energy: -208.849 Base-Backbone interact. energy: -0.131 local terms energy: -203.577979 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -667.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.624904 (E_RNA) where: Base-Base interactions energy: -467.441 where: short stacking energy: -197.587 Base-Backbone interact. energy: -0.462 local terms energy: -199.722229 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -611.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189456 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -168.057 Base-Backbone interact. energy: 0.793 local terms energy: -177.901934 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -610.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921352 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -190.549 Base-Backbone interact. energy: -1.173 local terms energy: -180.026721 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.816 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -562.022548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022548 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -166.406 Base-Backbone interact. energy: -1.097 local terms energy: -181.201266 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -404.921784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.921784 (E_RNA) where: Base-Base interactions energy: -268.184 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.250 local terms energy: -136.487005 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -28.864 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -413.671815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.671815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.671815 (E_RNA) where: Base-Base interactions energy: -284.245 where: short stacking energy: -121.913 Base-Backbone interact. energy: -1.415 local terms energy: -128.012241 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -227.243635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.243635 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.924 local terms energy: -92.147733 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -738.512325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.512325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.512325 (E_RNA) where: Base-Base interactions energy: -517.486 where: short stacking energy: -224.924 Base-Backbone interact. energy: -0.746 local terms energy: -220.279701 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -706.435269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.435269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.435269 (E_RNA) where: Base-Base interactions energy: -497.719 where: short stacking energy: -194.015 Base-Backbone interact. energy: -0.407 local terms energy: -208.309042 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -55.579 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -666.221778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.221778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.221778 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -191.446 Base-Backbone interact. energy: -0.139 local terms energy: -199.789335 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -665.991400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.991400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.991400 (E_RNA) where: Base-Base interactions energy: -479.861 where: short stacking energy: -202.428 Base-Backbone interact. energy: -0.114 local terms energy: -186.015966 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -632.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.334868 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -190.463 Base-Backbone interact. energy: 1.034 local terms energy: -185.642860 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -599.891618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891618 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -184.328 Base-Backbone interact. energy: -0.485 local terms energy: -179.839417 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -556.323124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323124 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.136 local terms energy: -163.457135 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -449.004312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004312 (E_RNA) where: Base-Base interactions energy: -302.108 where: short stacking energy: -129.391 Base-Backbone interact. energy: -1.973 local terms energy: -144.922921 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -407.211858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.211858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.211858 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -122.168 Base-Backbone interact. energy: 0.066 local terms energy: -140.214799 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -282.895470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.895470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.895470 (E_RNA) where: Base-Base interactions energy: -161.358 where: short stacking energy: -90.929 Base-Backbone interact. energy: 2.244 local terms energy: -123.781934 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -732.577847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.577847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.577847 (E_RNA) where: Base-Base interactions energy: -506.175 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.600 local terms energy: -225.803109 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -65.051 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -712.487964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.487964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.487964 (E_RNA) where: Base-Base interactions energy: -506.544 where: short stacking energy: -205.308 Base-Backbone interact. energy: -0.685 local terms energy: -205.258397 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -674.596317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.596317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.596317 (E_RNA) where: Base-Base interactions energy: -490.427 where: short stacking energy: -189.483 Base-Backbone interact. energy: 0.100 local terms energy: -184.269034 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -660.962056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.962056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.962056 (E_RNA) where: Base-Base interactions energy: -475.413 where: short stacking energy: -209.020 Base-Backbone interact. energy: -0.498 local terms energy: -185.051227 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -22.722 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -599.371587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371587 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.325 local terms energy: -170.814267 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -576.968236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968236 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.192 local terms energy: -170.497323 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -564.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286654 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -167.667 Base-Backbone interact. energy: -1.713 local terms energy: -171.478135 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -41.820 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -453.814197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.814197 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -133.380 Base-Backbone interact. energy: -1.045 local terms energy: -141.630485 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -26.464 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -390.652814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652814 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.474 local terms energy: -126.122163 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -290.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.512351 (E_RNA) where: Base-Base interactions energy: -183.043 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.507 local terms energy: -106.961999 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -736.332422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.332422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.332422 (E_RNA) where: Base-Base interactions energy: -525.780 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.580 local terms energy: -209.973006 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -702.710447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.710447 (E_RNA) where: Base-Base interactions energy: -507.544 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.412 local terms energy: -194.754362 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -57.327 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -674.773751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.773751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.773751 (E_RNA) where: Base-Base interactions energy: -483.611 where: short stacking energy: -199.696 Base-Backbone interact. energy: -1.135 local terms energy: -190.028057 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -58.338 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -657.445596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.445596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.445596 (E_RNA) where: Base-Base interactions energy: -462.336 where: short stacking energy: -195.238 Base-Backbone interact. energy: -1.033 local terms energy: -194.077415 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -610.654070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.654070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654070 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -165.881 Base-Backbone interact. energy: 1.896 local terms energy: -182.474820 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -43.750 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -598.036842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036842 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -174.222 Base-Backbone interact. energy: -1.341 local terms energy: -172.136082 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.484752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484752 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -176.842 Base-Backbone interact. energy: 1.371 local terms energy: -168.208753 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -414.918406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.918406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.918406 (E_RNA) where: Base-Base interactions energy: -263.852 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.779 local terms energy: -150.287288 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -382.588536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.588536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.588536 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.546 local terms energy: -136.566102 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.778 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -278.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.617553 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.963 local terms energy: -128.189827 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -724.849469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.849469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.849469 (E_RNA) where: Base-Base interactions energy: -522.260 where: short stacking energy: -207.611 Base-Backbone interact. energy: -0.478 local terms energy: -202.111439 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -54.556 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -730.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.748363 (E_RNA) where: Base-Base interactions energy: -518.385 where: short stacking energy: -225.892 Base-Backbone interact. energy: -0.299 local terms energy: -212.064119 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -674.731239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.731239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.731239 (E_RNA) where: Base-Base interactions energy: -477.377 where: short stacking energy: -194.035 Base-Backbone interact. energy: -0.675 local terms energy: -196.679363 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -654.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647626 (E_RNA) where: Base-Base interactions energy: -474.663 where: short stacking energy: -198.510 Base-Backbone interact. energy: -1.571 local terms energy: -178.413479 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -611.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273981 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -190.365 Base-Backbone interact. energy: -0.423 local terms energy: -183.150396 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -598.488793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.488793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488793 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -184.132 Base-Backbone interact. energy: -1.655 local terms energy: -170.966943 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -557.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813790 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.252 local terms energy: -168.595839 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -419.610287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.610287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610287 (E_RNA) where: Base-Base interactions energy: -280.666 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.263 local terms energy: -138.680614 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -396.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.787508 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -106.685 Base-Backbone interact. energy: -2.747 local terms energy: -128.978009 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -287.901003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.901003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.901003 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.798 local terms energy: -128.079875 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.813 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -721.490204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.490204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.490204 (E_RNA) where: Base-Base interactions energy: -518.524 where: short stacking energy: -205.292 Base-Backbone interact. energy: -0.835 local terms energy: -202.131465 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -730.803065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.803065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.803065 (E_RNA) where: Base-Base interactions energy: -520.936 where: short stacking energy: -225.988 Base-Backbone interact. energy: -0.334 local terms energy: -209.533321 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -675.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.092286 (E_RNA) where: Base-Base interactions energy: -468.542 where: short stacking energy: -195.535 Base-Backbone interact. energy: -0.733 local terms energy: -205.817557 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -667.526919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.526919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.526919 (E_RNA) where: Base-Base interactions energy: -470.808 where: short stacking energy: -202.177 Base-Backbone interact. energy: -0.309 local terms energy: -196.410083 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -621.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484313 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -192.128 Base-Backbone interact. energy: -1.070 local terms energy: -175.096962 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -562.424152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424152 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -167.427 Base-Backbone interact. energy: -1.373 local terms energy: -181.673034 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -47.722 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -583.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250208 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.558 local terms energy: -159.539165 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -451.530499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.530499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530499 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -121.250 Base-Backbone interact. energy: -1.891 local terms energy: -155.518160 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -383.571150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571150 (E_RNA) where: Base-Base interactions energy: -244.001 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.172 local terms energy: -139.397705 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -32.355 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -295.014499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.014499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.014499 (E_RNA) where: Base-Base interactions energy: -170.037 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.676 local terms energy: -124.301483 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -11.657 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -715.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.195786 (E_RNA) where: Base-Base interactions energy: -514.274 where: short stacking energy: -210.750 Base-Backbone interact. energy: -0.805 local terms energy: -200.116209 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -58.140 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: 432 Temperature: 0.950000 Total energy: -721.323535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.323535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.323535 (E_RNA) where: Base-Base interactions energy: -514.893 where: short stacking energy: -227.203 Base-Backbone interact. energy: 5.091 local terms energy: -211.522217 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -65.732 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -689.646268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.646268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.646268 (E_RNA) where: Base-Base interactions energy: -491.856 where: short stacking energy: -212.417 Base-Backbone interact. energy: -0.223 local terms energy: -197.567927 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -676.926667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.926667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.926667 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -211.263 Base-Backbone interact. energy: -0.346 local terms energy: -197.236530 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -600.288575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288575 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.221 local terms energy: -183.299634 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -566.515591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515591 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -168.686 Base-Backbone interact. energy: -1.703 local terms energy: -171.281819 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -471.838208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838208 (E_RNA) where: Base-Base interactions energy: -317.317 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.351 local terms energy: -154.170447 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -573.230672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230672 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.637 local terms energy: -165.253922 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -46.125 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -399.747951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.747951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.747951 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.787 local terms energy: -148.270170 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -306.144735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.144735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.144735 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -89.095 Base-Backbone interact. energy: 1.221 local terms energy: -130.446772 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -728.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.798935 (E_RNA) where: Base-Base interactions energy: -520.815 where: short stacking energy: -211.090 Base-Backbone interact. energy: -1.796 local terms energy: -206.186996 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -710.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.619921 (E_RNA) where: Base-Base interactions energy: -508.516 where: short stacking energy: -225.504 Base-Backbone interact. energy: -0.066 local terms energy: -202.037277 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -677.453655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.453655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.453655 (E_RNA) where: Base-Base interactions energy: -477.517 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.564 local terms energy: -199.372628 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -59.077 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -651.021990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.021990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.021990 (E_RNA) where: Base-Base interactions energy: -463.651 where: short stacking energy: -197.237 Base-Backbone interact. energy: -0.981 local terms energy: -186.390474 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -52.677 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -617.885104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.885104 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -188.052 Base-Backbone interact. energy: -1.049 local terms energy: -186.758292 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.565 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.754585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754585 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.891 local terms energy: -185.844926 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -505.055600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.055600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.055600 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.806 local terms energy: -162.757035 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -30.796 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -564.957427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957427 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -157.179 Base-Backbone interact. energy: -1.442 local terms energy: -165.647950 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -40.455 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -374.805696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805696 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.732 local terms energy: -134.829373 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -16.237 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -281.183152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.183152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.183152 (E_RNA) where: Base-Base interactions energy: -173.754 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.823 local terms energy: -106.605750 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -714.339721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.339721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.339721 (E_RNA) where: Base-Base interactions energy: -501.899 where: short stacking energy: -204.911 Base-Backbone interact. energy: -0.186 local terms energy: -212.254339 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -716.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.972224 (E_RNA) where: Base-Base interactions energy: -513.953 where: short stacking energy: -209.071 Base-Backbone interact. energy: -0.423 local terms energy: -202.595348 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -671.701422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.701422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.701422 (E_RNA) where: Base-Base interactions energy: -476.197 where: short stacking energy: -196.481 Base-Backbone interact. energy: -0.898 local terms energy: -194.606256 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -665.100794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.100794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.100794 (E_RNA) where: Base-Base interactions energy: -477.142 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.093 local terms energy: -187.865945 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -617.950460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.950460 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -186.550 Base-Backbone interact. energy: -1.239 local terms energy: -184.817057 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -565.735457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735457 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -170.795 Base-Backbone interact. energy: -1.159 local terms energy: -168.296932 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -580.685723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685723 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -161.831 Base-Backbone interact. energy: -1.166 local terms energy: -171.977598 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -487.174036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.174036 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -170.466 Base-Backbone interact. energy: 0.303 local terms energy: -156.526702 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.302 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -361.338217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338217 (E_RNA) where: Base-Base interactions energy: -243.833 where: short stacking energy: -97.952 Base-Backbone interact. energy: -1.396 local terms energy: -116.109579 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -275.979780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.979780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.979780 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -72.175 Base-Backbone interact. energy: 1.922 local terms energy: -110.933281 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -729.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127666 (E_RNA) where: Base-Base interactions energy: -518.064 where: short stacking energy: -222.058 Base-Backbone interact. energy: -0.373 local terms energy: -210.691603 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -708.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107232 (E_RNA) where: Base-Base interactions energy: -501.538 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.248 local terms energy: -206.320629 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -672.250808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.250808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.250808 (E_RNA) where: Base-Base interactions energy: -479.250 where: short stacking energy: -206.160 Base-Backbone interact. energy: -0.007 local terms energy: -192.993840 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -660.379024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.379024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.379024 (E_RNA) where: Base-Base interactions energy: -470.516 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.469 local terms energy: -189.394256 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -56.336 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -611.789288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.789288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.789288 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -189.344 Base-Backbone interact. energy: -0.806 local terms energy: -179.620272 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -50.430 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -593.572635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572635 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.917 local terms energy: -176.640293 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.754 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -547.023083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023083 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.934 local terms energy: -175.846124 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -43.390 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -478.075836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.075836 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -138.894 Base-Backbone interact. energy: 1.604 local terms energy: -161.682317 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -374.234997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.234997 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.660 local terms energy: -142.665554 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -32.448 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -280.259400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.259400 (E_RNA) where: Base-Base interactions energy: -180.082 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.766 local terms energy: -99.410720 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -7.053 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: 436 Temperature: 0.900000 Total energy: -737.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.006938 (E_RNA) where: Base-Base interactions energy: -521.939 where: short stacking energy: -225.354 Base-Backbone interact. energy: -1.289 local terms energy: -213.779316 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -706.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.232799 (E_RNA) where: Base-Base interactions energy: -500.485 where: short stacking energy: -200.936 Base-Backbone interact. energy: -2.710 local terms energy: -203.037647 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -55.527 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -676.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.117994 (E_RNA) where: Base-Base interactions energy: -489.831 where: short stacking energy: -213.423 Base-Backbone interact. energy: -0.964 local terms energy: -185.322350 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -52.641 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -661.112983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.112983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.112983 (E_RNA) where: Base-Base interactions energy: -465.113 where: short stacking energy: -193.983 Base-Backbone interact. energy: -0.768 local terms energy: -195.231596 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -617.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.684552 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -188.735 Base-Backbone interact. energy: -1.889 local terms energy: -181.560191 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.994841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994841 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -177.229 Base-Backbone interact. energy: -2.572 local terms energy: -170.508620 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -45.418 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -542.344487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344487 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.515 local terms energy: -163.972511 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -473.336748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.336748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336748 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -141.826 Base-Backbone interact. energy: 2.683 local terms energy: -159.484142 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -362.722966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722966 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -104.585 Base-Backbone interact. energy: -1.091 local terms energy: -132.020085 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -14.716 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -269.766910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.766910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.766910 (E_RNA) where: Base-Base interactions energy: -166.313 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.488 local terms energy: -102.965560 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.292 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: 437 Temperature: 0.900000 Total energy: -733.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.424706 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -221.392 Base-Backbone interact. energy: -0.538 local terms energy: -215.401372 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -714.638665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638665 (E_RNA) where: Base-Base interactions energy: -516.856 where: short stacking energy: -209.724 Base-Backbone interact. energy: -0.607 local terms energy: -197.175068 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -667.517279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.517279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.517279 (E_RNA) where: Base-Base interactions energy: -478.848 where: short stacking energy: -194.342 Base-Backbone interact. energy: -0.525 local terms energy: -188.144428 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -670.492941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.492941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.492941 (E_RNA) where: Base-Base interactions energy: -466.108 where: short stacking energy: -193.005 Base-Backbone interact. energy: -0.893 local terms energy: -203.492596 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -602.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349828 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.338 local terms energy: -180.768472 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.029479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029479 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.575 local terms energy: -174.713076 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -556.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411643 (E_RNA) where: Base-Base interactions energy: -390.044 where: short stacking energy: -163.228 Base-Backbone interact. energy: 0.315 local terms energy: -166.682679 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -26.801 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -450.370739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.370739 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -149.869 Base-Backbone interact. energy: -2.186 local terms energy: -142.882278 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -355.667056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.667056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.667056 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -97.110 Base-Backbone interact. energy: 3.215 local terms energy: -137.716206 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -18.403 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -354.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.089120 (E_RNA) where: Base-Base interactions energy: -234.141 where: short stacking energy: -115.853 Base-Backbone interact. energy: 1.413 local terms energy: -121.361621 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -722.120237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.120237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.120237 (E_RNA) where: Base-Base interactions energy: -514.256 where: short stacking energy: -213.562 Base-Backbone interact. energy: -1.029 local terms energy: -206.834968 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -59.370 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -731.010326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.010326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.010326 (E_RNA) where: Base-Base interactions energy: -506.869 where: short stacking energy: -222.594 Base-Backbone interact. energy: -1.441 local terms energy: -222.700558 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -678.792070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.792070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.792070 (E_RNA) where: Base-Base interactions energy: -473.804 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.141 local terms energy: -204.847467 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -660.755784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.755784 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -194.207 Base-Backbone interact. energy: -0.082 local terms energy: -197.234275 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -597.594874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594874 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -173.116 Base-Backbone interact. energy: 0.536 local terms energy: -166.681639 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.808874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808874 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.650 local terms energy: -167.384242 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -45.453 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -554.905637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905637 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -155.416 Base-Backbone interact. energy: 0.396 local terms energy: -161.490908 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -451.333181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.333181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333181 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -135.325 Base-Backbone interact. energy: -1.418 local terms energy: -145.241810 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -27.309 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -377.232191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.232191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.232191 (E_RNA) where: Base-Base interactions energy: -245.786 where: short stacking energy: -104.082 Base-Backbone interact. energy: -1.946 local terms energy: -129.499557 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -342.730926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.730926 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -122.527 Base-Backbone interact. energy: 0.700 local terms energy: -111.293465 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -24.495 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -734.478728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.478728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.478728 (E_RNA) where: Base-Base interactions energy: -520.033 where: short stacking energy: -212.798 Base-Backbone interact. energy: -1.924 local terms energy: -212.521272 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -721.393932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.393932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.393932 (E_RNA) where: Base-Base interactions energy: -507.906 where: short stacking energy: -223.125 Base-Backbone interact. energy: -0.175 local terms energy: -213.312253 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -694.065112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.065112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.065112 (E_RNA) where: Base-Base interactions energy: -489.669 where: short stacking energy: -201.488 Base-Backbone interact. energy: 0.173 local terms energy: -204.568761 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -674.102938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.102938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.102938 (E_RNA) where: Base-Base interactions energy: -476.592 where: short stacking energy: -199.980 Base-Backbone interact. energy: -0.666 local terms energy: -196.845031 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -626.102461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.102461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.102461 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.875 local terms energy: -185.868021 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.091 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -590.191055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191055 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -179.584 Base-Backbone interact. energy: 1.232 local terms energy: -163.186364 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -555.405437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405437 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -176.258 Base-Backbone interact. energy: -1.359 local terms energy: -169.535609 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -44.827 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: 439 Temperature: 1.250000 Total energy: -459.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930335 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.977 local terms energy: -148.959593 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -369.725447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.725447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.725447 (E_RNA) where: Base-Base interactions energy: -230.979 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.626 local terms energy: -138.120584 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -22.513 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -316.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.944747 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -94.049 Base-Backbone interact. energy: 0.282 local terms energy: -114.093427 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -733.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.845475 (E_RNA) where: Base-Base interactions energy: -512.009 where: short stacking energy: -225.035 Base-Backbone interact. energy: -0.928 local terms energy: -220.907859 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -708.575811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.575811 (E_RNA) where: Base-Base interactions energy: -518.533 where: short stacking energy: -205.040 Base-Backbone interact. energy: -0.956 local terms energy: -189.087733 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -55.425 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -686.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.273406 (E_RNA) where: Base-Base interactions energy: -482.191 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.193 local terms energy: -203.889027 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -660.932285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.932285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.932285 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -196.153 Base-Backbone interact. energy: 0.632 local terms energy: -196.547199 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -53.442 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -603.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431360 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.642 local terms energy: -190.371174 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.916921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916921 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -172.273 Base-Backbone interact. energy: -1.169 local terms energy: -172.606195 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -39.891 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -545.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.576491 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.364 local terms energy: -176.256068 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -476.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011944 (E_RNA) where: Base-Base interactions energy: -328.447 where: short stacking energy: -140.258 Base-Backbone interact. energy: 1.203 local terms energy: -148.768409 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -357.497616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.497616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.497616 (E_RNA) where: Base-Base interactions energy: -227.987 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.523 local terms energy: -128.987267 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -338.596152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596152 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -104.468 Base-Backbone interact. energy: -1.138 local terms energy: -121.141975 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -730.688133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.688133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.688133 (E_RNA) where: Base-Base interactions energy: -516.134 where: short stacking energy: -221.210 Base-Backbone interact. energy: -0.891 local terms energy: -213.662894 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -27.286 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -692.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.085936 (E_RNA) where: Base-Base interactions energy: -497.912 where: short stacking energy: -211.420 Base-Backbone interact. energy: -0.604 local terms energy: -193.570655 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -697.157612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.157612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.157612 (E_RNA) where: Base-Base interactions energy: -495.940 where: short stacking energy: -204.124 Base-Backbone interact. energy: 0.213 local terms energy: -201.431210 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -669.796084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.796084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.796084 (E_RNA) where: Base-Base interactions energy: -477.001 where: short stacking energy: -205.206 Base-Backbone interact. energy: -1.216 local terms energy: -191.579050 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -53.364 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -583.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093326 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -178.321 Base-Backbone interact. energy: -1.705 local terms energy: -171.989698 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -550.988948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988948 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -167.651 Base-Backbone interact. energy: -1.394 local terms energy: -179.480605 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -574.407287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407287 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -168.011 Base-Backbone interact. energy: -1.702 local terms energy: -163.240485 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -45.355 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -483.032981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.032981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.032981 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.353 local terms energy: -174.367573 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -367.241555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.241555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.241555 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -111.432 Base-Backbone interact. energy: 1.376 local terms energy: -129.877107 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -29.576 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -276.543921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.543921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543921 (E_RNA) where: Base-Base interactions energy: -153.777 where: short stacking energy: -76.249 Base-Backbone interact. energy: -1.081 local terms energy: -121.685952 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -729.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.277260 (E_RNA) where: Base-Base interactions energy: -516.950 where: short stacking energy: -220.524 Base-Backbone interact. energy: -0.210 local terms energy: -212.117042 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -63.675 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -695.292807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.292807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.292807 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -192.090 Base-Backbone interact. energy: 0.327 local terms energy: -202.549485 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -677.228919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.228919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.228919 (E_RNA) where: Base-Base interactions energy: -474.061 where: short stacking energy: -206.437 Base-Backbone interact. energy: -0.206 local terms energy: -202.962020 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -27.707 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -679.086517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.086517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.086517 (E_RNA) where: Base-Base interactions energy: -491.767 where: short stacking energy: -203.436 Base-Backbone interact. energy: -0.190 local terms energy: -187.129003 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -600.495091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495091 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.149 local terms energy: -187.624239 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -557.284299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284299 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.566 local terms energy: -179.587592 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -589.553982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553982 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -168.634 Base-Backbone interact. energy: -1.258 local terms energy: -170.375190 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -492.477768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477768 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.998 local terms energy: -158.327478 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -41.899 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -298.709915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.709915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.709915 (E_RNA) where: Base-Base interactions energy: -162.397 where: short stacking energy: -84.877 Base-Backbone interact. energy: 0.986 local terms energy: -137.299222 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -318.124590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.124590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.124590 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.241 local terms energy: -135.862431 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -729.469427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.469427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.469427 (E_RNA) where: Base-Base interactions energy: -511.718 where: short stacking energy: -216.860 Base-Backbone interact. energy: -0.367 local terms energy: -217.383714 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -696.853553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.853553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.853553 (E_RNA) where: Base-Base interactions energy: -499.997 where: short stacking energy: -207.631 Base-Backbone interact. energy: 0.079 local terms energy: -196.935567 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -55.130 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -678.128659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.128659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.128659 (E_RNA) where: Base-Base interactions energy: -481.445 where: short stacking energy: -207.907 Base-Backbone interact. energy: -0.895 local terms energy: -195.789000 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -688.230485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.230485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.230485 (E_RNA) where: Base-Base interactions energy: -485.022 where: short stacking energy: -202.040 Base-Backbone interact. energy: -0.452 local terms energy: -202.756361 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -57.571 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: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -586.498050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498050 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.385 local terms energy: -164.011058 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -580.921173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921173 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -169.901 Base-Backbone interact. energy: 0.892 local terms energy: -170.164100 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.302 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: 443 Temperature: 1.200000 Total energy: -561.687308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687308 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.277 local terms energy: -179.206286 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -474.664585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.664585 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -133.616 Base-Backbone interact. energy: -1.535 local terms energy: -163.898501 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -35.835 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: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -300.389729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389729 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.405 local terms energy: -120.590951 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -22.757 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -328.887044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887044 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -110.793 Base-Backbone interact. energy: 1.610 local terms energy: -128.626985 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -730.920773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.920773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.920773 (E_RNA) where: Base-Base interactions energy: -526.737 where: short stacking energy: -231.181 Base-Backbone interact. energy: -0.993 local terms energy: -203.191259 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -697.609680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.609680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.609680 (E_RNA) where: Base-Base interactions energy: -491.328 where: short stacking energy: -212.203 Base-Backbone interact. energy: -0.937 local terms energy: -205.344959 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -61.087 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -701.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.416128 (E_RNA) where: Base-Base interactions energy: -495.872 where: short stacking energy: -204.474 Base-Backbone interact. energy: -0.258 local terms energy: -205.285964 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -676.915403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.915403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.915403 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -200.687 Base-Backbone interact. energy: -0.591 local terms energy: -197.462206 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -606.300854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300854 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -175.553 Base-Backbone interact. energy: -3.211 local terms energy: -179.845914 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -603.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048312 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -179.740 Base-Backbone interact. energy: -0.599 local terms energy: -197.053869 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -564.829050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829050 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.344 local terms energy: -170.000902 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -48.154 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -480.490064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.490064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490064 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.272 local terms energy: -157.866146 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -370.031772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.031772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.031772 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -111.971 Base-Backbone interact. energy: -1.813 local terms energy: -126.514067 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -239.895040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895040 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -76.691 Base-Backbone interact. energy: 0.984 local terms energy: -108.591364 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: 5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -723.181851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.181851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.181851 (E_RNA) where: Base-Base interactions energy: -516.870 where: short stacking energy: -217.291 Base-Backbone interact. energy: -0.014 local terms energy: -206.297990 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -702.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.761919 (E_RNA) where: Base-Base interactions energy: -501.879 where: short stacking energy: -214.121 Base-Backbone interact. energy: 1.276 local terms energy: -202.158871 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -62.398 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -679.434118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.434118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.434118 (E_RNA) where: Base-Base interactions energy: -482.544 where: short stacking energy: -200.335 Base-Backbone interact. energy: -0.089 local terms energy: -196.801870 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -674.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.821987 (E_RNA) where: Base-Base interactions energy: -472.146 where: short stacking energy: -209.716 Base-Backbone interact. energy: -0.386 local terms energy: -202.289157 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -612.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.974014 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -194.393 Base-Backbone interact. energy: -0.837 local terms energy: -176.208305 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.835 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -593.321876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321876 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -171.400 Base-Backbone interact. energy: 0.025 local terms energy: -192.841952 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -50.327 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.503271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.503271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.503271 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.269 local terms energy: -177.491352 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -471.773746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773746 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.300 local terms energy: -163.907764 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -388.762703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.762703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762703 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.425 local terms energy: -127.780180 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -241.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599186 (E_RNA) where: Base-Base interactions energy: -123.175 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.013 local terms energy: -118.411519 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -728.278903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.278903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.278903 (E_RNA) where: Base-Base interactions energy: -521.815 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.231 local terms energy: -206.232889 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -706.384252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.384252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.384252 (E_RNA) where: Base-Base interactions energy: -505.477 where: short stacking energy: -211.846 Base-Backbone interact. energy: -1.444 local terms energy: -199.463414 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -674.173532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.173532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.173532 (E_RNA) where: Base-Base interactions energy: -473.069 where: short stacking energy: -188.036 Base-Backbone interact. energy: -0.052 local terms energy: -201.053275 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -55.703 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -672.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.145308 (E_RNA) where: Base-Base interactions energy: -481.980 where: short stacking energy: -198.787 Base-Backbone interact. energy: -0.063 local terms energy: -190.101920 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -617.070009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.070009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.070009 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -185.500 Base-Backbone interact. energy: -0.706 local terms energy: -187.453014 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.667784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667784 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.581 local terms energy: -167.099975 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -45.595 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -557.984855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984855 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -164.456 Base-Backbone interact. energy: -1.017 local terms energy: -172.557406 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -488.351482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351482 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -144.962 Base-Backbone interact. energy: -1.397 local terms energy: -160.609607 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -40.774 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -426.024521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.024521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.024521 (E_RNA) where: Base-Base interactions energy: -268.534 where: short stacking energy: -126.679 Base-Backbone interact. energy: 0.821 local terms energy: -158.312173 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -180.536379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.536379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.536379 (E_RNA) where: Base-Base interactions energy: -64.978 where: short stacking energy: -57.070 Base-Backbone interact. energy: -1.005 local terms energy: -114.552935 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -719.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.494544 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -212.912 Base-Backbone interact. energy: -1.227 local terms energy: -200.700739 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -704.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.817918 (E_RNA) where: Base-Base interactions energy: -498.259 where: short stacking energy: -203.220 Base-Backbone interact. energy: -0.931 local terms energy: -205.628287 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -680.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.356963 (E_RNA) where: Base-Base interactions energy: -480.333 where: short stacking energy: -198.339 Base-Backbone interact. energy: -0.675 local terms energy: -199.348123 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -664.547169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.547169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.547169 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -188.893 Base-Backbone interact. energy: -0.626 local terms energy: -194.522057 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -35.015 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -612.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092955 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -189.349 Base-Backbone interact. energy: -1.994 local terms energy: -171.189764 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -49.045 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -561.807345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807345 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.059 local terms energy: -182.862526 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -546.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385654 (E_RNA) where: Base-Base interactions energy: -383.129 where: short stacking energy: -160.868 Base-Backbone interact. energy: -2.292 local terms energy: -160.965010 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -477.322958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.322958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.322958 (E_RNA) where: Base-Base interactions energy: -305.694 where: short stacking energy: -148.733 Base-Backbone interact. energy: -1.047 local terms energy: -170.582329 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -443.763743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763743 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.419 local terms energy: -116.388092 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -198.910638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.910638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.910638 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.270 local terms energy: -119.305080 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -721.358655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.358655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358655 (E_RNA) where: Base-Base interactions energy: -505.843 where: short stacking energy: -204.144 Base-Backbone interact. energy: -1.394 local terms energy: -214.121212 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -56.507 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -719.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.849701 (E_RNA) where: Base-Base interactions energy: -503.335 where: short stacking energy: -208.131 Base-Backbone interact. energy: -0.902 local terms energy: -215.612619 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -664.555968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.555968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.555968 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -193.348 Base-Backbone interact. energy: -1.291 local terms energy: -194.597138 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -665.945310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.945310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.945310 (E_RNA) where: Base-Base interactions energy: -471.983 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.142 local terms energy: -193.820250 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -24.126 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -622.027757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.027757 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -194.802 Base-Backbone interact. energy: -1.159 local terms energy: -165.986011 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.232 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.732254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732254 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.183 local terms energy: -168.722633 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -543.359777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.359777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359777 (E_RNA) where: Base-Base interactions energy: -372.448 where: short stacking energy: -163.448 Base-Backbone interact. energy: -1.199 local terms energy: -169.712641 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -497.543127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.543127 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.548 local terms energy: -165.482524 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -420.094160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.094160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.094160 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -123.936 Base-Backbone interact. energy: 0.823 local terms energy: -160.321325 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -168.843902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843902 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -58.692 Base-Backbone interact. energy: 1.053 local terms energy: -95.566110 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -729.802963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.802963 (E_RNA) where: Base-Base interactions energy: -518.031 where: short stacking energy: -213.015 Base-Backbone interact. energy: -1.396 local terms energy: -210.375404 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -715.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.760932 (E_RNA) where: Base-Base interactions energy: -514.058 where: short stacking energy: -207.323 Base-Backbone interact. energy: -1.400 local terms energy: -200.302122 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -57.764 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -678.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.088531 (E_RNA) where: Base-Base interactions energy: -479.846 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.201 local terms energy: -198.041311 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -665.765709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.765709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.765709 (E_RNA) where: Base-Base interactions energy: -465.032 where: short stacking energy: -196.452 Base-Backbone interact. energy: -0.558 local terms energy: -200.175531 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -617.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126287 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.495 local terms energy: -180.004979 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -585.809581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809581 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.286 local terms energy: -172.654409 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -47.323 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: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -548.303388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303388 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.539 local terms energy: -169.341049 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -472.720587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.720587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.720587 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.075 local terms energy: -150.154778 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -391.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.754297 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -117.346 Base-Backbone interact. energy: -1.139 local terms energy: -123.827100 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -172.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.084104 (E_RNA) where: Base-Base interactions energy: -63.540 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.962 local terms energy: -107.581788 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -1.365 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -730.135275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.135275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.135275 (E_RNA) where: Base-Base interactions energy: -520.727 where: short stacking energy: -230.863 Base-Backbone interact. energy: -0.603 local terms energy: -208.805150 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -65.602 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -710.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.831656 (E_RNA) where: Base-Base interactions energy: -502.015 where: short stacking energy: -199.125 Base-Backbone interact. energy: -0.054 local terms energy: -208.762391 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -671.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.229647 (E_RNA) where: Base-Base interactions energy: -474.878 where: short stacking energy: -196.587 Base-Backbone interact. energy: -1.159 local terms energy: -195.192648 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -670.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.674551 (E_RNA) where: Base-Base interactions energy: -479.391 where: short stacking energy: -196.277 Base-Backbone interact. energy: -1.232 local terms energy: -190.051768 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -51.702 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -599.161270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161270 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -188.225 Base-Backbone interact. energy: -0.017 local terms energy: -185.431961 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -596.171267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171267 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -174.386 Base-Backbone interact. energy: 3.118 local terms energy: -191.732084 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -48.025 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: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038413 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -163.066 Base-Backbone interact. energy: 0.494 local terms energy: -173.367006 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -41.390 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -488.136083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136083 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -138.780 Base-Backbone interact. energy: 1.766 local terms energy: -142.366604 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -387.005337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005337 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.122 local terms energy: -143.724500 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -174.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339083 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -55.700 Base-Backbone interact. energy: 0.010 local terms energy: -113.298875 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -740.602442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.602442 (E_RNA) where: Base-Base interactions energy: -522.066 where: short stacking energy: -223.530 Base-Backbone interact. energy: 0.359 local terms energy: -218.895270 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -718.545232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.545232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.545232 (E_RNA) where: Base-Base interactions energy: -522.324 where: short stacking energy: -209.890 Base-Backbone interact. energy: -1.217 local terms energy: -195.003692 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -683.377772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.377772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.377772 (E_RNA) where: Base-Base interactions energy: -474.806 where: short stacking energy: -201.629 Base-Backbone interact. energy: -1.569 local terms energy: -207.002250 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -30.239 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -668.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.667538 (E_RNA) where: Base-Base interactions energy: -475.929 where: short stacking energy: -204.740 Base-Backbone interact. energy: -0.301 local terms energy: -192.437354 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -62.245 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -594.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372158 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.822 local terms energy: -184.757808 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -600.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339606 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -177.637 Base-Backbone interact. energy: -1.111 local terms energy: -186.600215 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358012 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.328 local terms energy: -170.959496 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -485.026183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.026183 (E_RNA) where: Base-Base interactions energy: -345.242 where: short stacking energy: -140.973 Base-Backbone interact. energy: -1.013 local terms energy: -138.771172 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -30.111 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -390.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.719526 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -122.952 Base-Backbone interact. energy: -1.197 local terms energy: -126.448589 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -28.070 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: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -219.028297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.028297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.028297 (E_RNA) where: Base-Base interactions energy: -113.282 where: short stacking energy: -69.787 Base-Backbone interact. energy: 2.854 local terms energy: -108.601279 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: 3.261 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -734.897851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.897851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.897851 (E_RNA) where: Base-Base interactions energy: -517.815 where: short stacking energy: -222.983 Base-Backbone interact. energy: -1.280 local terms energy: -215.803112 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -736.060144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.060144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.060144 (E_RNA) where: Base-Base interactions energy: -526.496 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.900 local terms energy: -208.664264 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -55.498 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -681.963542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.963542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.963542 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -206.350 Base-Backbone interact. energy: -1.211 local terms energy: -197.784527 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -656.356361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.356361 (E_RNA) where: Base-Base interactions energy: -476.048 where: short stacking energy: -201.902 Base-Backbone interact. energy: -0.381 local terms energy: -179.926914 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -49.874 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -628.786931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.786931 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -186.585 Base-Backbone interact. energy: -0.277 local terms energy: -185.159609 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -565.111602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111602 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.850 local terms energy: -162.358394 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -43.514 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -547.494116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494116 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.355 local terms energy: -159.552243 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -520.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930249 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -156.359 Base-Backbone interact. energy: -1.725 local terms energy: -167.640860 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -360.316227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.316227 (E_RNA) where: Base-Base interactions energy: -224.120 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.519 local terms energy: -135.677076 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -197.318068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.318068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.318068 (E_RNA) where: Base-Base interactions energy: -87.890 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.648 local terms energy: -108.779964 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -734.057732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.057732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.057732 (E_RNA) where: Base-Base interactions energy: -519.040 where: short stacking energy: -222.382 Base-Backbone interact. energy: -2.677 local terms energy: -212.341264 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -714.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.370528 (E_RNA) where: Base-Base interactions energy: -501.535 where: short stacking energy: -208.433 Base-Backbone interact. energy: -0.611 local terms energy: -212.224680 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -35.186 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -670.658541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.658541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.658541 (E_RNA) where: Base-Base interactions energy: -477.939 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.604 local terms energy: -192.115589 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -55.260 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -637.857730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.857730 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -198.618 Base-Backbone interact. energy: -0.682 local terms energy: -186.808298 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -29.273 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -646.860635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.860635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.860635 (E_RNA) where: Base-Base interactions energy: -459.175 where: short stacking energy: -183.012 Base-Backbone interact. energy: -1.224 local terms energy: -186.461391 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -565.423184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423184 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.017 local terms energy: -176.901828 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -45.429 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -567.504695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504695 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -163.860 Base-Backbone interact. energy: 0.198 local terms energy: -179.291077 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -52.121 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -526.119871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.119871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119871 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.680 local terms energy: -157.076574 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -322.680582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.680582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.680582 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.614 local terms energy: -120.683894 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -190.708152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708152 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -67.171 Base-Backbone interact. energy: 6.938 local terms energy: -101.222741 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -722.682703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.682703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.682703 (E_RNA) where: Base-Base interactions energy: -497.148 where: short stacking energy: -206.708 Base-Backbone interact. energy: -1.561 local terms energy: -223.973396 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -719.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.847608 (E_RNA) where: Base-Base interactions energy: -509.866 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.910 local terms energy: -209.071511 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -645.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.714673 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -189.806 Base-Backbone interact. energy: -1.922 local terms energy: -202.726664 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -656.889631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.889631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889631 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -198.245 Base-Backbone interact. energy: -0.243 local terms energy: -182.497324 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -684.258804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.258804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.258804 (E_RNA) where: Base-Base interactions energy: -485.387 where: short stacking energy: -196.264 Base-Backbone interact. energy: -0.059 local terms energy: -198.812985 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -591.054394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054394 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.805 local terms energy: -184.692073 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -48.846 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.213632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213632 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -160.726 Base-Backbone interact. energy: 2.488 local terms energy: -185.216043 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -23.585 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -530.418195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.418195 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -155.819 Base-Backbone interact. energy: 0.623 local terms energy: -157.522132 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -366.414234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414234 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -114.464 Base-Backbone interact. energy: 0.037 local terms energy: -117.955795 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -13.085 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -188.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.392957 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -55.005 Base-Backbone interact. energy: 1.602 local terms energy: -115.247126 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -714.828348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.828348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.828348 (E_RNA) where: Base-Base interactions energy: -507.786 where: short stacking energy: -220.386 Base-Backbone interact. energy: -0.650 local terms energy: -206.391990 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -725.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.946982 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -218.262 Base-Backbone interact. energy: -1.276 local terms energy: -210.996703 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -63.051 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -643.590721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.590721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.590721 (E_RNA) where: Base-Base interactions energy: -451.071 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.202 local terms energy: -192.317299 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -657.079885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.079885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.079885 (E_RNA) where: Base-Base interactions energy: -456.395 where: short stacking energy: -192.548 Base-Backbone interact. energy: -0.447 local terms energy: -200.238593 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -654.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.342483 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -197.824 Base-Backbone interact. energy: -0.103 local terms energy: -178.662871 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -57.960 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.299899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299899 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.234 local terms energy: -169.431797 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.442 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -574.892762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892762 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.689 local terms energy: -180.320970 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -493.518173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.518173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.518173 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.515 local terms energy: -154.660825 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -410.345765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.345765 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.824 local terms energy: -133.315489 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -13.339 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -181.047274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.047274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.047274 (E_RNA) where: Base-Base interactions energy: -67.370 where: short stacking energy: -67.370 Base-Backbone interact. energy: 0.175 local terms energy: -113.851558 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -4.972 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -724.047170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.047170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.047170 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -231.242 Base-Backbone interact. energy: -0.561 local terms energy: -201.789792 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -714.309330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.309330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.309330 (E_RNA) where: Base-Base interactions energy: -500.016 where: short stacking energy: -212.728 Base-Backbone interact. energy: -1.045 local terms energy: -213.248246 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -681.444066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.444066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.444066 (E_RNA) where: Base-Base interactions energy: -482.288 where: short stacking energy: -202.884 Base-Backbone interact. energy: -1.592 local terms energy: -197.564585 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -58.634 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -638.021372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.021372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.021372 (E_RNA) where: Base-Base interactions energy: -459.547 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.980 local terms energy: -177.494274 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -46.948 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -569.662480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662480 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.139 local terms energy: -175.058709 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -647.149330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.149330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149330 (E_RNA) where: Base-Base interactions energy: -455.459 where: short stacking energy: -191.585 Base-Backbone interact. energy: -0.350 local terms energy: -191.340644 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -55.096 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.335868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335868 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.320 local terms energy: -184.121589 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -514.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025949 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.798 local terms energy: -158.388008 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -404.861221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.861221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.861221 (E_RNA) where: Base-Base interactions energy: -275.239 where: short stacking energy: -117.120 Base-Backbone interact. energy: -1.892 local terms energy: -127.730171 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -17.849 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -171.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.678048 (E_RNA) where: Base-Base interactions energy: -61.473 where: short stacking energy: -48.128 Base-Backbone interact. energy: -1.563 local terms energy: -108.642221 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -729.899504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.899504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.899504 (E_RNA) where: Base-Base interactions energy: -519.597 where: short stacking energy: -226.553 Base-Backbone interact. energy: -1.410 local terms energy: -208.892580 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -715.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.202816 (E_RNA) where: Base-Base interactions energy: -501.487 where: short stacking energy: -207.070 Base-Backbone interact. energy: -0.711 local terms energy: -213.004552 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -670.660486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.660486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.660486 (E_RNA) where: Base-Base interactions energy: -477.114 where: short stacking energy: -183.760 Base-Backbone interact. energy: -0.282 local terms energy: -193.264344 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -651.218327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.218327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.218327 (E_RNA) where: Base-Base interactions energy: -454.139 where: short stacking energy: -190.587 Base-Backbone interact. energy: 1.146 local terms energy: -198.225569 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -556.454634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454634 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -173.582 Base-Backbone interact. energy: 0.453 local terms energy: -161.311484 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -655.662089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.662089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.662089 (E_RNA) where: Base-Base interactions energy: -468.965 where: short stacking energy: -193.466 Base-Backbone interact. energy: -0.604 local terms energy: -186.092491 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -58.697 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -575.372255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372255 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.245 local terms energy: -187.462523 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -489.353977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.353977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353977 (E_RNA) where: Base-Base interactions energy: -339.559 where: short stacking energy: -147.265 Base-Backbone interact. energy: -1.206 local terms energy: -148.588810 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -470.259018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.259018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.259018 (E_RNA) where: Base-Base interactions energy: -312.737 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.705 local terms energy: -156.817091 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -175.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.266017 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.137 local terms energy: -106.910548 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -724.918144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.918144 (E_RNA) where: Base-Base interactions energy: -517.753 where: short stacking energy: -206.294 Base-Backbone interact. energy: -0.013 local terms energy: -207.152535 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -28.316 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -725.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.251751 (E_RNA) where: Base-Base interactions energy: -500.398 where: short stacking energy: -212.615 Base-Backbone interact. energy: -1.940 local terms energy: -222.914001 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -660.930155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.930155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.930155 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.599 local terms energy: -210.072778 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -658.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.180042 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -193.731 Base-Backbone interact. energy: -0.148 local terms energy: -189.463030 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -639.829954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.829954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.829954 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -184.343 Base-Backbone interact. energy: -1.508 local terms energy: -172.999765 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -52.507 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -549.858537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858537 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.960 local terms energy: -166.363580 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -560.180900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.180900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180900 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -173.143 Base-Backbone interact. energy: -1.412 local terms energy: -168.650052 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -475.369045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.369045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.369045 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.711 local terms energy: -139.749531 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -497.040601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.040601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040601 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -150.819 Base-Backbone interact. energy: -1.328 local terms energy: -137.564574 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -194.829930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.829930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.829930 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.859 local terms energy: -107.396413 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -720.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.335768 (E_RNA) where: Base-Base interactions energy: -512.840 where: short stacking energy: -211.402 Base-Backbone interact. energy: -0.205 local terms energy: -207.289976 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -59.266 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -675.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.461189 (E_RNA) where: Base-Base interactions energy: -479.429 where: short stacking energy: -208.414 Base-Backbone interact. energy: 0.682 local terms energy: -196.714073 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -22.696 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -705.827241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.827241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.827241 (E_RNA) where: Base-Base interactions energy: -502.497 where: short stacking energy: -224.416 Base-Backbone interact. energy: -0.458 local terms energy: -202.871345 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -25.454 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -653.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.007158 (E_RNA) where: Base-Base interactions energy: -471.293 where: short stacking energy: -201.400 Base-Backbone interact. energy: -0.148 local terms energy: -181.566474 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -650.567408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.567408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567408 (E_RNA) where: Base-Base interactions energy: -471.995 where: short stacking energy: -191.220 Base-Backbone interact. energy: -0.363 local terms energy: -178.210103 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -566.905159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905159 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.868 local terms energy: -169.357999 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.579418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579418 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.361 local terms energy: -185.674972 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -25.828 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -487.498694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.498694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498694 (E_RNA) where: Base-Base interactions energy: -335.000 where: short stacking energy: -153.103 Base-Backbone interact. energy: -2.107 local terms energy: -150.392516 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -36.237 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -479.741873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741873 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -142.912 Base-Backbone interact. energy: -1.111 local terms energy: -140.281775 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -185.223378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223378 (E_RNA) where: Base-Base interactions energy: -82.465 where: short stacking energy: -60.384 Base-Backbone interact. energy: 1.585 local terms energy: -104.343293 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 5.278 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -715.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.606275 (E_RNA) where: Base-Base interactions energy: -513.434 where: short stacking energy: -211.220 Base-Backbone interact. energy: -0.136 local terms energy: -202.036733 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -676.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.847817 (E_RNA) where: Base-Base interactions energy: -487.452 where: short stacking energy: -203.725 Base-Backbone interact. energy: -0.023 local terms energy: -189.372744 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.227 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -716.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.848940 (E_RNA) where: Base-Base interactions energy: -499.720 where: short stacking energy: -222.843 Base-Backbone interact. energy: -0.478 local terms energy: -216.650439 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -642.489689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.489689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.489689 (E_RNA) where: Base-Base interactions energy: -453.542 where: short stacking energy: -182.300 Base-Backbone interact. energy: -2.038 local terms energy: -186.909096 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -655.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.306906 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -187.287 Base-Backbone interact. energy: -0.407 local terms energy: -185.898888 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -570.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662023 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.607 local terms energy: -154.741337 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -553.624626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624626 (E_RNA) where: Base-Base interactions energy: -361.131 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.727 local terms energy: -191.766694 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.651 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -509.050607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.050607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.050607 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.869 local terms energy: -146.715962 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -462.901037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.901037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.901037 (E_RNA) where: Base-Base interactions energy: -320.460 where: short stacking energy: -122.552 Base-Backbone interact. energy: 0.469 local terms energy: -142.910292 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -26.109 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -170.014874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.014874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.014874 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -47.281 Base-Backbone interact. energy: -1.040 local terms energy: -100.874791 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: 2.412 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -714.520333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.520333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.520333 (E_RNA) where: Base-Base interactions energy: -511.222 where: short stacking energy: -209.237 Base-Backbone interact. energy: -0.570 local terms energy: -202.727896 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -717.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.871540 (E_RNA) where: Base-Base interactions energy: -512.171 where: short stacking energy: -219.045 Base-Backbone interact. energy: -0.020 local terms energy: -205.680799 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -659.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136924 (E_RNA) where: Base-Base interactions energy: -469.008 where: short stacking energy: -197.650 Base-Backbone interact. energy: -0.743 local terms energy: -189.386314 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -656.700077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.700077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.700077 (E_RNA) where: Base-Base interactions energy: -470.296 where: short stacking energy: -178.201 Base-Backbone interact. energy: 2.986 local terms energy: -189.390347 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -634.827353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.827353 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -176.894 Base-Backbone interact. energy: -0.844 local terms energy: -189.055384 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -52.416 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: 461 Temperature: 1.150000 Total energy: -592.184785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184785 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.800 local terms energy: -171.841022 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -539.247618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.247618 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -168.265 Base-Backbone interact. energy: 4.650 local terms energy: -163.295566 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -531.596125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596125 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.226 local terms energy: -160.701292 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -441.190136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.190136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.190136 (E_RNA) where: Base-Base interactions energy: -313.764 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.527 local terms energy: -126.898702 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -164.962514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.962514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.962514 (E_RNA) where: Base-Base interactions energy: -73.271 where: short stacking energy: -59.909 Base-Backbone interact. energy: -0.926 local terms energy: -90.765675 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -729.428586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.428586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.428586 (E_RNA) where: Base-Base interactions energy: -524.949 where: short stacking energy: -225.836 Base-Backbone interact. energy: -0.969 local terms energy: -203.510827 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -64.626 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -711.215751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.215751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.215751 (E_RNA) where: Base-Base interactions energy: -510.265 where: short stacking energy: -213.511 Base-Backbone interact. energy: -0.189 local terms energy: -200.761449 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -680.626292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.626292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.626292 (E_RNA) where: Base-Base interactions energy: -478.204 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.227 local terms energy: -202.195444 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -644.043586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.043586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.043586 (E_RNA) where: Base-Base interactions energy: -467.874 where: short stacking energy: -188.551 Base-Backbone interact. energy: -1.714 local terms energy: -174.455514 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -603.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179299 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -178.705 Base-Backbone interact. energy: -0.427 local terms energy: -190.724535 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -629.868332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.868332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.868332 (E_RNA) where: Base-Base interactions energy: -451.810 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.426 local terms energy: -177.633137 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -527.241138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241138 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -149.792 Base-Backbone interact. energy: 3.183 local terms energy: -178.972850 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -514.411670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411670 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -137.282 Base-Backbone interact. energy: -1.152 local terms energy: -134.768232 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -449.625727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.625727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.625727 (E_RNA) where: Base-Base interactions energy: -289.881 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.384 local terms energy: -159.360669 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -176.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861229 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -57.255 Base-Backbone interact. energy: -1.056 local terms energy: -105.320173 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -739.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.411677 (E_RNA) where: Base-Base interactions energy: -527.514 where: short stacking energy: -222.372 Base-Backbone interact. energy: -0.010 local terms energy: -211.888184 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -65.225 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -711.687831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.687831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.687831 (E_RNA) where: Base-Base interactions energy: -494.766 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.684 local terms energy: -216.238449 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -678.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560093 (E_RNA) where: Base-Base interactions energy: -474.051 where: short stacking energy: -192.888 Base-Backbone interact. energy: -0.845 local terms energy: -203.663689 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -641.652577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.652577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.652577 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -197.083 Base-Backbone interact. energy: -0.072 local terms energy: -193.912126 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -591.345827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345827 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -180.376 Base-Backbone interact. energy: -1.717 local terms energy: -188.065499 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -51.449 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: 463 Temperature: 1.150000 Total energy: -624.578100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.578100 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.760 local terms energy: -185.049397 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -58.510 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -486.206597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206597 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.306 local terms energy: -147.619016 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -551.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343176 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.467 local terms energy: -166.719674 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -460.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.416950 (E_RNA) where: Base-Base interactions energy: -292.302 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.138 local terms energy: -168.252931 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -178.393623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.393623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.393623 (E_RNA) where: Base-Base interactions energy: -72.774 where: short stacking energy: -51.050 Base-Backbone interact. energy: -1.001 local terms energy: -104.619013 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -716.975337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.975337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.975337 (E_RNA) where: Base-Base interactions energy: -510.354 where: short stacking energy: -200.753 Base-Backbone interact. energy: -0.784 local terms energy: -205.837581 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -720.764114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.764114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.764114 (E_RNA) where: Base-Base interactions energy: -521.472 where: short stacking energy: -219.664 Base-Backbone interact. energy: -1.204 local terms energy: -198.088494 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -684.155057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.155057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.155057 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -199.796 Base-Backbone interact. energy: 0.416 local terms energy: -198.855945 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -59.320 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -637.014340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.014340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.014340 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.410 local terms energy: -191.859181 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -48.340 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: 464 Temperature: 1.100000 Total energy: -649.402991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.402991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.402991 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -187.878 Base-Backbone interact. energy: 1.046 local terms energy: -189.226969 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -573.497334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497334 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.293 local terms energy: -176.253052 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -558.893359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893359 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -170.224 Base-Backbone interact. energy: -1.085 local terms energy: -163.382528 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -466.764403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764403 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -138.066 Base-Backbone interact. energy: -1.147 local terms energy: -160.098784 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -451.371038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.371038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.371038 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.610 local terms energy: -142.536669 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -237.581465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.581465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.581465 (E_RNA) where: Base-Base interactions energy: -121.295 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.762 local terms energy: -115.524856 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -730.687773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.687773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.687773 (E_RNA) where: Base-Base interactions energy: -524.690 where: short stacking energy: -210.481 Base-Backbone interact. energy: -0.592 local terms energy: -205.405883 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -701.014117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.014117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.014117 (E_RNA) where: Base-Base interactions energy: -494.536 where: short stacking energy: -206.077 Base-Backbone interact. energy: -0.462 local terms energy: -206.015231 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -716.054459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.054459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.054459 (E_RNA) where: Base-Base interactions energy: -506.397 where: short stacking energy: -215.532 Base-Backbone interact. energy: -0.021 local terms energy: -209.636735 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -659.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.989639 (E_RNA) where: Base-Base interactions energy: -475.163 where: short stacking energy: -190.184 Base-Backbone interact. energy: -1.212 local terms energy: -183.615235 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.084 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -607.915050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.915050 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -181.297 Base-Backbone interact. energy: -1.253 local terms energy: -180.620792 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -539.128684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128684 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.289 local terms energy: -159.460177 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.471 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -567.566228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.566228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566228 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -169.579 Base-Backbone interact. energy: -1.006 local terms energy: -162.474343 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -465.954380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.954380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.954380 (E_RNA) where: Base-Base interactions energy: -304.607 where: short stacking energy: -143.991 Base-Backbone interact. energy: -1.245 local terms energy: -160.101699 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -440.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.549974 (E_RNA) where: Base-Base interactions energy: -289.398 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.833 local terms energy: -150.318533 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -179.870805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.870805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.870805 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.908 local terms energy: -114.168016 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -719.124484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.124484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.124484 (E_RNA) where: Base-Base interactions energy: -514.517 where: short stacking energy: -216.199 Base-Backbone interact. energy: -0.685 local terms energy: -203.921793 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -63.304 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -699.361952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.361952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.361952 (E_RNA) where: Base-Base interactions energy: -508.637 where: short stacking energy: -200.572 Base-Backbone interact. energy: -1.115 local terms energy: -189.610432 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -707.903237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.903237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.903237 (E_RNA) where: Base-Base interactions energy: -505.535 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.149 local terms energy: -202.218756 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -657.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.371000 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.813 local terms energy: -189.004445 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -617.079434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.079434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.079434 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -185.321 Base-Backbone interact. energy: -0.982 local terms energy: -182.509394 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -44.416 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: 466 Temperature: 1.150000 Total energy: -550.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286194 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -176.155 Base-Backbone interact. energy: -1.048 local terms energy: -171.701334 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -586.847273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847273 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.980 local terms energy: -180.688210 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -46.020 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -467.790631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.790631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790631 (E_RNA) where: Base-Base interactions energy: -311.370 where: short stacking energy: -149.123 Base-Backbone interact. energy: -1.906 local terms energy: -154.515536 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -461.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.342225 (E_RNA) where: Base-Base interactions energy: -306.287 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.376 local terms energy: -154.678579 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -36.829 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -175.565584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.565584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.565584 (E_RNA) where: Base-Base interactions energy: -71.618 where: short stacking energy: -58.049 Base-Backbone interact. energy: 1.892 local terms energy: -105.840025 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -722.505300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.505300 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -210.442 Base-Backbone interact. energy: 0.306 local terms energy: -217.321866 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -65.126 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -713.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.093704 (E_RNA) where: Base-Base interactions energy: -501.640 where: short stacking energy: -219.135 Base-Backbone interact. energy: 0.696 local terms energy: -212.149248 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -681.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.287214 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.166 local terms energy: -204.327579 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -56.593 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -654.299288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.299288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.299288 (E_RNA) where: Base-Base interactions energy: -472.520 where: short stacking energy: -189.558 Base-Backbone interact. energy: -0.133 local terms energy: -181.646433 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -48.346 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -618.724217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.724217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.724217 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -182.259 Base-Backbone interact. energy: -1.138 local terms energy: -193.540011 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -574.315507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315507 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -185.955 Base-Backbone interact. energy: 0.639 local terms energy: -167.464952 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -570.875745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875745 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -171.251 Base-Backbone interact. energy: -1.119 local terms energy: -188.651081 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -533.612105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612105 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -147.547 Base-Backbone interact. energy: -1.307 local terms energy: -160.991919 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -469.928258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.928258 (E_RNA) where: Base-Base interactions energy: -317.953 where: short stacking energy: -132.275 Base-Backbone interact. energy: 1.086 local terms energy: -153.061227 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -34.393 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -183.557130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557130 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.504 local terms energy: -129.618245 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -730.882237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.882237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.882237 (E_RNA) where: Base-Base interactions energy: -523.511 where: short stacking energy: -223.875 Base-Backbone interact. energy: 1.990 local terms energy: -209.361224 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -63.180 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -717.107870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.107870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.107870 (E_RNA) where: Base-Base interactions energy: -507.296 where: short stacking energy: -209.644 Base-Backbone interact. energy: 1.235 local terms energy: -211.046585 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -658.639810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.639810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.639810 (E_RNA) where: Base-Base interactions energy: -460.567 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.863 local terms energy: -197.209631 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.328 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -669.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.518168 (E_RNA) where: Base-Base interactions energy: -481.818 where: short stacking energy: -199.890 Base-Backbone interact. energy: -0.225 local terms energy: -187.474878 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -614.994675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.994675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.994675 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -185.303 Base-Backbone interact. energy: -0.939 local terms energy: -181.468759 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -600.349387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349387 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -182.024 Base-Backbone interact. energy: -1.163 local terms energy: -183.841134 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -555.967598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967598 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.544 local terms energy: -173.244483 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -538.566733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.566733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.566733 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -165.831 Base-Backbone interact. energy: 5.987 local terms energy: -174.408321 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -42.179 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -444.563602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.563602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.563602 (E_RNA) where: Base-Base interactions energy: -315.779 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.270 local terms energy: -128.514631 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -227.332471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.332471 (E_RNA) where: Base-Base interactions energy: -115.379 where: short stacking energy: -73.964 Base-Backbone interact. energy: 0.224 local terms energy: -112.177145 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -11.481 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -731.515806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.515806 (E_RNA) where: Base-Base interactions energy: -520.822 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.079 local terms energy: -210.614473 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -717.275694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.275694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.275694 (E_RNA) where: Base-Base interactions energy: -504.364 where: short stacking energy: -200.628 Base-Backbone interact. energy: -0.319 local terms energy: -212.592493 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -664.393375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.393375 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -180.479 Base-Backbone interact. energy: -0.151 local terms energy: -205.661729 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -52.024 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -638.209330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.209330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.209330 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -202.071 Base-Backbone interact. energy: -0.460 local terms energy: -186.506076 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -52.651 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -671.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.189093 (E_RNA) where: Base-Base interactions energy: -474.061 where: short stacking energy: -200.334 Base-Backbone interact. energy: -0.833 local terms energy: -196.294929 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -59.888 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -549.887116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887116 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.300 local terms energy: -163.624756 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -28.809 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -572.183571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183571 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -182.984 Base-Backbone interact. energy: -0.011 local terms energy: -172.988815 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -537.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915927 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.110 local terms energy: -167.325060 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -449.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.481922 (E_RNA) where: Base-Base interactions energy: -298.366 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.491 local terms energy: -150.625080 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -202.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.387251 (E_RNA) where: Base-Base interactions energy: -88.226 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.492 local terms energy: -113.669727 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -3.210 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -724.154424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.154424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.154424 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -207.484 Base-Backbone interact. energy: -0.819 local terms energy: -208.524303 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -723.201262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.201262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.201262 (E_RNA) where: Base-Base interactions energy: -509.266 where: short stacking energy: -213.200 Base-Backbone interact. energy: -0.254 local terms energy: -213.681328 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -65.570 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -648.996529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.996529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.996529 (E_RNA) where: Base-Base interactions energy: -468.016 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.416 local terms energy: -180.564043 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -619.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.321651 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -195.785 Base-Backbone interact. energy: -1.825 local terms energy: -192.759092 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -661.107310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.107310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.107310 (E_RNA) where: Base-Base interactions energy: -478.516 where: short stacking energy: -191.288 Base-Backbone interact. energy: 0.821 local terms energy: -183.412278 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -53.325 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -569.887228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887228 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.268 local terms energy: -190.210054 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -584.280070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.280070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280070 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.666 local terms energy: -191.051936 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -529.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.429767 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.690 local terms energy: -170.629326 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -478.221630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.221630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221630 (E_RNA) where: Base-Base interactions energy: -325.232 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.160 local terms energy: -152.830278 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -244.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.347553 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.449 local terms energy: -106.672951 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -717.993412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.993412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.993412 (E_RNA) where: Base-Base interactions energy: -508.033 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.844 local terms energy: -209.116168 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -716.986597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986597 (E_RNA) where: Base-Base interactions energy: -511.304 where: short stacking energy: -216.775 Base-Backbone interact. energy: -0.154 local terms energy: -205.527989 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -672.321698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.321698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.321698 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.318 local terms energy: -200.090119 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -32.259 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -672.507802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.507802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.507802 (E_RNA) where: Base-Base interactions energy: -477.720 where: short stacking energy: -196.056 Base-Backbone interact. energy: -1.165 local terms energy: -193.622696 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -599.210829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210829 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.512 local terms energy: -176.396749 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -559.129866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129866 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -166.751 Base-Backbone interact. energy: 0.895 local terms energy: -171.054143 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -528.878676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.878676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878676 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.879 local terms energy: -174.218455 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -531.896928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.896928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896928 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -157.672 Base-Backbone interact. energy: 1.629 local terms energy: -175.679054 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -403.090545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.090545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.090545 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -137.327 Base-Backbone interact. energy: -1.376 local terms energy: -137.493659 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.143 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -197.160113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.160113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.160113 (E_RNA) where: Base-Base interactions energy: -77.585 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.903 local terms energy: -118.672370 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.948 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -714.234586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.234586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.234586 (E_RNA) where: Base-Base interactions energy: -498.240 where: short stacking energy: -208.405 Base-Backbone interact. energy: -1.313 local terms energy: -214.682328 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -720.285436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.285436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.285436 (E_RNA) where: Base-Base interactions energy: -506.691 where: short stacking energy: -220.923 Base-Backbone interact. energy: -0.004 local terms energy: -213.589654 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -678.327609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.327609 (E_RNA) where: Base-Base interactions energy: -485.668 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.541 local terms energy: -192.119220 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -56.997 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -647.814335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.814335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.814335 (E_RNA) where: Base-Base interactions energy: -489.147 where: short stacking energy: -194.398 Base-Backbone interact. energy: 0.206 local terms energy: -158.873018 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -600.962955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962955 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -186.006 Base-Backbone interact. energy: -1.313 local terms energy: -169.761840 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -567.711290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711290 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -181.126 Base-Backbone interact. energy: -0.826 local terms energy: -169.856178 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -538.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855611 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -157.413 Base-Backbone interact. energy: 0.098 local terms energy: -162.174247 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -491.396198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396198 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -147.626 Base-Backbone interact. energy: -1.293 local terms energy: -152.319659 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -39.869 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -439.999233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.999233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.999233 (E_RNA) where: Base-Base interactions energy: -307.892 where: short stacking energy: -130.437 Base-Backbone interact. energy: -1.072 local terms energy: -131.036056 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -181.892378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892378 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -64.324 Base-Backbone interact. energy: 4.376 local terms energy: -97.444715 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.307 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -718.788579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.788579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.788579 (E_RNA) where: Base-Base interactions energy: -507.929 where: short stacking energy: -201.766 Base-Backbone interact. energy: -0.026 local terms energy: -210.833302 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -725.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.307902 (E_RNA) where: Base-Base interactions energy: -520.837 where: short stacking energy: -217.009 Base-Backbone interact. energy: -0.704 local terms energy: -203.766885 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -62.668 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: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -693.172671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.172671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.172671 (E_RNA) where: Base-Base interactions energy: -488.936 where: short stacking energy: -197.721 Base-Backbone interact. energy: -0.846 local terms energy: -203.391126 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -57.671 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -637.154952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.154952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.154952 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -200.000 Base-Backbone interact. energy: -1.464 local terms energy: -184.268664 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.643 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -631.397182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.397182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.397182 (E_RNA) where: Base-Base interactions energy: -459.596 where: short stacking energy: -177.522 Base-Backbone interact. energy: -1.148 local terms energy: -170.653119 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -46.099 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -581.193873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193873 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -181.840 Base-Backbone interact. energy: -0.795 local terms energy: -178.643545 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -547.891134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891134 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -162.962 Base-Backbone interact. energy: -2.097 local terms energy: -175.623512 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -498.410609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410609 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -155.336 Base-Backbone interact. energy: -1.395 local terms energy: -162.418890 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -39.106 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: 473 Temperature: 1.300000 Total energy: -393.798454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.798454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798454 (E_RNA) where: Base-Base interactions energy: -246.929 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.152 local terms energy: -146.716978 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -178.957330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.957330 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.472 local terms energy: -96.020827 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -728.928378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.928378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.928378 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -216.784 Base-Backbone interact. energy: -0.019 local terms energy: -205.096524 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -705.814405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.814405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.814405 (E_RNA) where: Base-Base interactions energy: -513.303 where: short stacking energy: -209.238 Base-Backbone interact. energy: -0.424 local terms energy: -192.087688 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -641.263246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.263246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.263246 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -191.762 Base-Backbone interact. energy: -1.194 local terms energy: -196.372483 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -672.864715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.864715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.864715 (E_RNA) where: Base-Base interactions energy: -480.241 where: short stacking energy: -194.638 Base-Backbone interact. energy: -0.801 local terms energy: -191.823074 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -58.967 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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -647.820389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.820389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.820389 (E_RNA) where: Base-Base interactions energy: -472.400 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.631 local terms energy: -174.789615 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -589.286358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286358 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -172.591 Base-Backbone interact. energy: 0.998 local terms energy: -172.733029 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.018 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -563.138932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138932 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.397 local terms energy: -175.807275 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -42.458 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -504.525134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.525134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525134 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.839 local terms energy: -178.548040 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -401.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.012253 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -112.986 Base-Backbone interact. energy: -1.071 local terms energy: -131.546730 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -29.426 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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -185.028108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.028108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.028108 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -57.989 Base-Backbone interact. energy: -2.408 local terms energy: -109.720360 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -740.213736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.213736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.213736 (E_RNA) where: Base-Base interactions energy: -523.984 where: short stacking energy: -213.326 Base-Backbone interact. energy: -0.156 local terms energy: -216.073072 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -719.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.197016 (E_RNA) where: Base-Base interactions energy: -508.913 where: short stacking energy: -219.741 Base-Backbone interact. energy: -0.942 local terms energy: -209.341887 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -656.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.903463 (E_RNA) where: Base-Base interactions energy: -463.327 where: short stacking energy: -204.505 Base-Backbone interact. energy: -0.116 local terms energy: -193.460513 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -668.776406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.776406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.776406 (E_RNA) where: Base-Base interactions energy: -481.534 where: short stacking energy: -201.799 Base-Backbone interact. energy: 0.714 local terms energy: -187.956462 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -635.747636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.747636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.747636 (E_RNA) where: Base-Base interactions energy: -467.276 where: short stacking energy: -183.844 Base-Backbone interact. energy: -0.806 local terms energy: -167.665865 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -48.332 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -593.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901062 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -186.844 Base-Backbone interact. energy: 0.096 local terms energy: -182.853612 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -566.922962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922962 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.107 local terms energy: -173.973141 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -497.548308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.548308 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -154.062 Base-Backbone interact. energy: 1.222 local terms energy: -162.084433 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -48.401 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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -395.457560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.457560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457560 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.621 local terms energy: -134.183770 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -23.844 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -202.842758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.842758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.842758 (E_RNA) where: Base-Base interactions energy: -91.247 where: short stacking energy: -64.808 Base-Backbone interact. energy: 5.471 local terms energy: -117.067053 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -732.441786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.441786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.441786 (E_RNA) where: Base-Base interactions energy: -514.996 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.050 local terms energy: -217.396127 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -724.537564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.537564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.537564 (E_RNA) where: Base-Base interactions energy: -510.811 where: short stacking energy: -213.609 Base-Backbone interact. energy: 0.099 local terms energy: -213.825993 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -662.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.998270 (E_RNA) where: Base-Base interactions energy: -474.559 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.410 local terms energy: -188.029307 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.929 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -668.694928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.694928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.694928 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -199.365 Base-Backbone interact. energy: -2.598 local terms energy: -187.536869 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -51.352 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -639.481212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.481212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.481212 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.133 local terms energy: -175.995395 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -594.761018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761018 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -182.191 Base-Backbone interact. energy: -0.746 local terms energy: -181.547949 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -555.464300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464300 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.538 local terms energy: -174.736139 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.091 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -495.650915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650915 (E_RNA) where: Base-Base interactions energy: -326.816 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.239 local terms energy: -168.596183 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -389.729049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729049 (E_RNA) where: Base-Base interactions energy: -252.828 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.364 local terms energy: -136.536831 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -205.319313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319313 (E_RNA) where: Base-Base interactions energy: -98.772 where: short stacking energy: -60.535 Base-Backbone interact. energy: 1.184 local terms energy: -107.731566 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -3.329 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -723.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.071753 (E_RNA) where: Base-Base interactions energy: -505.382 where: short stacking energy: -217.867 Base-Backbone interact. energy: -0.318 local terms energy: -217.372214 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -721.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102160 (E_RNA) where: Base-Base interactions energy: -516.656 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.464 local terms energy: -203.982395 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -651.289758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.289758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.289758 (E_RNA) where: Base-Base interactions energy: -466.739 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.048 local terms energy: -183.503309 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -666.103960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.103960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.103960 (E_RNA) where: Base-Base interactions energy: -458.406 where: short stacking energy: -180.357 Base-Backbone interact. energy: 1.435 local terms energy: -209.132890 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -656.439661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.439661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.439661 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -184.820 Base-Backbone interact. energy: 0.125 local terms energy: -188.218899 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -563.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919768 (E_RNA) where: Base-Base interactions energy: -392.227 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.876 local terms energy: -170.817661 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -554.287841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287841 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.197 local terms energy: -166.867978 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -473.834382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.834382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834382 (E_RNA) where: Base-Base interactions energy: -331.741 where: short stacking energy: -156.046 Base-Backbone interact. energy: -3.614 local terms energy: -138.480155 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.678 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: 477 Temperature: 1.300000 Total energy: -397.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605072 (E_RNA) where: Base-Base interactions energy: -261.884 where: short stacking energy: -119.693 Base-Backbone interact. energy: 0.683 local terms energy: -136.403546 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -181.005092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.005092 (E_RNA) where: Base-Base interactions energy: -73.470 where: short stacking energy: -54.180 Base-Backbone interact. energy: 0.796 local terms energy: -108.331040 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: 2.273 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -742.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.198469 (E_RNA) where: Base-Base interactions energy: -525.177 where: short stacking energy: -226.110 Base-Backbone interact. energy: -0.183 local terms energy: -216.838400 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -720.799711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.799711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.799711 (E_RNA) where: Base-Base interactions energy: -517.200 where: short stacking energy: -203.163 Base-Backbone interact. energy: -0.591 local terms energy: -203.008962 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -55.515 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -656.012761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.012761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.012761 (E_RNA) where: Base-Base interactions energy: -463.469 where: short stacking energy: -199.891 Base-Backbone interact. energy: -0.837 local terms energy: -191.707351 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.024 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -664.838808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.838808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.838808 (E_RNA) where: Base-Base interactions energy: -476.583 where: short stacking energy: -204.054 Base-Backbone interact. energy: 0.078 local terms energy: -188.333610 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -657.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.542747 (E_RNA) where: Base-Base interactions energy: -463.778 where: short stacking energy: -191.024 Base-Backbone interact. energy: -0.816 local terms energy: -192.949551 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -53.701 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -576.076178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076178 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.321 local terms energy: -172.182402 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -556.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641871 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -179.846 Base-Backbone interact. energy: -0.874 local terms energy: -165.315805 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -508.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.161921 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -147.179 Base-Backbone interact. energy: -1.003 local terms energy: -172.494556 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -393.162930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.162930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.162930 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.802 local terms energy: -135.665942 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -25.662 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -214.603484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.603484 (E_RNA) where: Base-Base interactions energy: -98.542 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.327 local terms energy: -115.735133 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -3.276 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -746.387065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.387065 (E_RNA) where: Base-Base interactions energy: -525.004 where: short stacking energy: -224.261 Base-Backbone interact. energy: -2.080 local terms energy: -219.303279 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -713.357607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.357607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.357607 (E_RNA) where: Base-Base interactions energy: -509.153 where: short stacking energy: -206.886 Base-Backbone interact. energy: -1.050 local terms energy: -203.155131 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -657.685833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.685833 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.072 local terms energy: -189.404881 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -661.642585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.642585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.642585 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -190.716 Base-Backbone interact. energy: -0.141 local terms energy: -198.447301 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -60.252 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -669.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.991858 (E_RNA) where: Base-Base interactions energy: -474.704 where: short stacking energy: -211.616 Base-Backbone interact. energy: -0.270 local terms energy: -195.018517 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -584.441849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441849 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.034 local terms energy: -175.615470 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -556.501772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501772 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -166.370 Base-Backbone interact. energy: 3.252 local terms energy: -172.421968 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -45.025 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -495.835747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835747 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.384 local terms energy: -157.551613 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -424.301426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.301426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.301426 (E_RNA) where: Base-Base interactions energy: -280.702 where: short stacking energy: -117.047 Base-Backbone interact. energy: 3.699 local terms energy: -147.298514 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -207.344250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.344250 (E_RNA) where: Base-Base interactions energy: -101.207 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.731 local terms energy: -105.407138 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: 5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -734.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.436494 (E_RNA) where: Base-Base interactions energy: -517.387 where: short stacking energy: -222.648 Base-Backbone interact. energy: -1.256 local terms energy: -215.793052 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -712.064443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.064443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.064443 (E_RNA) where: Base-Base interactions energy: -519.905 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.748 local terms energy: -191.411476 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -682.758320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.758320 (E_RNA) where: Base-Base interactions energy: -487.848 where: short stacking energy: -196.711 Base-Backbone interact. energy: -0.452 local terms energy: -194.458329 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -649.475558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.475558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.475558 (E_RNA) where: Base-Base interactions energy: -446.461 where: short stacking energy: -199.830 Base-Backbone interact. energy: -0.336 local terms energy: -202.677861 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -667.921856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.921856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.921856 (E_RNA) where: Base-Base interactions energy: -485.929 where: short stacking energy: -195.131 Base-Backbone interact. energy: -0.649 local terms energy: -181.344131 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -598.409632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.409632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409632 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -179.336 Base-Backbone interact. energy: -1.526 local terms energy: -190.923057 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.994 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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -518.726928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726928 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.144 local terms energy: -163.462637 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -44.913 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -525.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653035 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -159.674 Base-Backbone interact. energy: 3.288 local terms energy: -150.136565 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -42.901 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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -428.252574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.252574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.252574 (E_RNA) where: Base-Base interactions energy: -297.940 where: short stacking energy: -148.172 Base-Backbone interact. energy: -1.649 local terms energy: -128.663743 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -30.411 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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -229.590671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.590671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.590671 (E_RNA) where: Base-Base interactions energy: -112.449 where: short stacking energy: -67.912 Base-Backbone interact. energy: -0.579 local terms energy: -116.562404 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -7.903 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: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -730.440979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.440979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.440979 (E_RNA) where: Base-Base interactions energy: -520.471 where: short stacking energy: -219.796 Base-Backbone interact. energy: -0.177 local terms energy: -209.793160 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -706.244875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.244875 (E_RNA) where: Base-Base interactions energy: -508.777 where: short stacking energy: -203.365 Base-Backbone interact. energy: -0.940 local terms energy: -196.527808 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -672.174294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.174294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.174294 (E_RNA) where: Base-Base interactions energy: -480.379 where: short stacking energy: -192.215 Base-Backbone interact. energy: -0.464 local terms energy: -191.331146 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -677.349442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.349442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.349442 (E_RNA) where: Base-Base interactions energy: -478.348 where: short stacking energy: -195.542 Base-Backbone interact. energy: 1.065 local terms energy: -200.066204 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -628.137491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.137491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.137491 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -187.097 Base-Backbone interact. energy: 1.305 local terms energy: -179.868802 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.812846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812846 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -180.422 Base-Backbone interact. energy: 4.782 local terms energy: -186.898910 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -517.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.510652 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.416 local terms energy: -168.349149 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -529.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423103 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.216 local terms energy: -157.372798 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -40.174 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -419.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.838557 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.888 local terms energy: -139.803891 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -244.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.351880 (E_RNA) where: Base-Base interactions energy: -112.183 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.636 local terms energy: -131.532410 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -716.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.428965 (E_RNA) where: Base-Base interactions energy: -515.809 where: short stacking energy: -209.937 Base-Backbone interact. energy: -1.810 local terms energy: -198.810155 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -55.335 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -717.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.015412 (E_RNA) where: Base-Base interactions energy: -515.156 where: short stacking energy: -221.169 Base-Backbone interact. energy: -0.221 local terms energy: -201.638558 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -59.173 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -683.088021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.088021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.088021 (E_RNA) where: Base-Base interactions energy: -483.120 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.020 local terms energy: -199.947314 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -27.817 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -655.772319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.772319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.772319 (E_RNA) where: Base-Base interactions energy: -457.969 where: short stacking energy: -185.915 Base-Backbone interact. energy: 0.311 local terms energy: -198.114789 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -639.497066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.497066 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -189.050 Base-Backbone interact. energy: -1.451 local terms energy: -190.864797 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.704947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704947 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.402 local terms energy: -183.264580 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -544.835196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.835196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835196 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.917 local terms energy: -172.888899 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -42.928 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -468.449537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.449537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.449537 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.443 local terms energy: -145.661047 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -411.245013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.245013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.245013 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -130.690 Base-Backbone interact. energy: -2.199 local terms energy: -131.178651 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -234.058671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.058671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.058671 (E_RNA) where: Base-Base interactions energy: -123.676 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.992 local terms energy: -109.390269 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -717.812737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.812737 (E_RNA) where: Base-Base interactions energy: -512.609 where: short stacking energy: -207.247 Base-Backbone interact. energy: -1.353 local terms energy: -203.850541 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -59.137 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: 483 Temperature: 0.950000 Total energy: -721.997641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.997641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.997641 (E_RNA) where: Base-Base interactions energy: -512.847 where: short stacking energy: -226.438 Base-Backbone interact. energy: -1.224 local terms energy: -207.927387 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -690.225254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.225254 (E_RNA) where: Base-Base interactions energy: -488.535 where: short stacking energy: -206.093 Base-Backbone interact. energy: -0.414 local terms energy: -201.276033 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -59.546 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -665.031735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.031735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.031735 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.628 local terms energy: -193.486499 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -629.901357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.901357 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -188.475 Base-Backbone interact. energy: 0.345 local terms energy: -187.589266 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.297 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -573.510083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510083 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.531 local terms energy: -176.772078 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.741 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -541.372883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372883 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.537 local terms energy: -166.621210 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -500.003176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003176 (E_RNA) where: Base-Base interactions energy: -336.236 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.383 local terms energy: -163.383443 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -406.788014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.788014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.788014 (E_RNA) where: Base-Base interactions energy: -269.760 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.571 local terms energy: -136.456775 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -23.224 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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -244.592753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592753 (E_RNA) where: Base-Base interactions energy: -143.319 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.360 local terms energy: -100.913241 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -5.339 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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -730.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.154881 (E_RNA) where: Base-Base interactions energy: -527.168 where: short stacking energy: -211.898 Base-Backbone interact. energy: -0.574 local terms energy: -202.413281 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -729.503114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.503114 (E_RNA) where: Base-Base interactions energy: -529.370 where: short stacking energy: -226.805 Base-Backbone interact. energy: -0.785 local terms energy: -199.347622 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -678.617483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.617483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.617483 (E_RNA) where: Base-Base interactions energy: -483.586 where: short stacking energy: -208.536 Base-Backbone interact. energy: -0.602 local terms energy: -194.429161 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -63.899 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: 484 Temperature: 1.050000 Total energy: -665.169761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.169761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.169761 (E_RNA) where: Base-Base interactions energy: -475.783 where: short stacking energy: -195.595 Base-Backbone interact. energy: -0.499 local terms energy: -188.888012 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -634.460095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.460095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.460095 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -203.598 Base-Backbone interact. energy: 0.999 local terms energy: -195.122139 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -595.042212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042212 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -182.179 Base-Backbone interact. energy: -0.183 local terms energy: -177.754943 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -538.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222881 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.431 local terms energy: -165.185493 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -22.500 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -523.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131891 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.665 local terms energy: -166.658916 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -444.546842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.546842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.546842 (E_RNA) where: Base-Base interactions energy: -292.230 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.066 local terms energy: -152.251064 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -232.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051725 (E_RNA) where: Base-Base interactions energy: -118.897 where: short stacking energy: -69.355 Base-Backbone interact. energy: -0.528 local terms energy: -112.626362 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -719.276860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.276860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.276860 (E_RNA) where: Base-Base interactions energy: -513.473 where: short stacking energy: -204.377 Base-Backbone interact. energy: -0.222 local terms energy: -205.582262 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -724.683802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.683802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.683802 (E_RNA) where: Base-Base interactions energy: -512.564 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.606 local terms energy: -211.513616 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -669.489078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.489078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.489078 (E_RNA) where: Base-Base interactions energy: -470.736 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.192 local terms energy: -198.561190 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -55.320 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -667.990468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.990468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.990468 (E_RNA) where: Base-Base interactions energy: -480.216 where: short stacking energy: -200.122 Base-Backbone interact. energy: -0.702 local terms energy: -187.073109 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -617.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781853 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -189.360 Base-Backbone interact. energy: -0.138 local terms energy: -185.732522 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.786 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -554.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825987 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.326 local terms energy: -165.068344 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -541.043464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.043464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043464 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.232 local terms energy: -171.528797 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -486.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196352 (E_RNA) where: Base-Base interactions energy: -317.728 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.018 local terms energy: -168.450139 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -478.788571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.788571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788571 (E_RNA) where: Base-Base interactions energy: -330.814 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.062 local terms energy: -147.912445 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -251.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.101293 (E_RNA) where: Base-Base interactions energy: -135.114 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.186 local terms energy: -115.801349 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -728.685939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.685939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.685939 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.716 local terms energy: -205.552647 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -711.043798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.043798 (E_RNA) where: Base-Base interactions energy: -514.181 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.381 local terms energy: -196.482395 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -669.017832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.017832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.017832 (E_RNA) where: Base-Base interactions energy: -484.964 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.419 local terms energy: -183.635444 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -671.168095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.168095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.168095 (E_RNA) where: Base-Base interactions energy: -488.402 where: short stacking energy: -204.205 Base-Backbone interact. energy: -1.053 local terms energy: -181.713089 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -607.670247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670247 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -181.776 Base-Backbone interact. energy: -2.348 local terms energy: -180.843916 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.114868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114868 (E_RNA) where: Base-Base interactions energy: -379.660 where: short stacking energy: -167.254 Base-Backbone interact. energy: -1.192 local terms energy: -173.263668 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -538.229265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229265 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -162.999 Base-Backbone interact. energy: -2.106 local terms energy: -166.569305 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.166 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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -506.658006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.658006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.658006 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.645 local terms energy: -169.141570 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.696 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -513.621141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621141 (E_RNA) where: Base-Base interactions energy: -355.637 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.216 local terms energy: -157.768270 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -283.792834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.792834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.792834 (E_RNA) where: Base-Base interactions energy: -157.626 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.604 local terms energy: -125.562951 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -737.734739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.734739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.734739 (E_RNA) where: Base-Base interactions energy: -519.111 where: short stacking energy: -224.140 Base-Backbone interact. energy: -0.595 local terms energy: -218.028661 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -714.297892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.297892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.297892 (E_RNA) where: Base-Base interactions energy: -515.910 where: short stacking energy: -212.651 Base-Backbone interact. energy: -2.204 local terms energy: -196.184635 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -668.747109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.747109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.747109 (E_RNA) where: Base-Base interactions energy: -475.532 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.991 local terms energy: -192.224657 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -53.682 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: 487 Temperature: 1.050000 Total energy: -656.980043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.980043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.980043 (E_RNA) where: Base-Base interactions energy: -482.426 where: short stacking energy: -197.277 Base-Backbone interact. energy: 0.473 local terms energy: -175.026959 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -621.377895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.377895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.377895 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -185.167 Base-Backbone interact. energy: -0.205 local terms energy: -175.586447 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -568.591725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591725 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -178.667 Base-Backbone interact. energy: 0.126 local terms energy: -163.605027 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -548.467855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467855 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -153.293 Base-Backbone interact. energy: -1.102 local terms energy: -171.244448 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -473.746904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.746904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.746904 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -151.872 Base-Backbone interact. energy: 0.260 local terms energy: -155.104868 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.948 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -506.061739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061739 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.735 local terms energy: -154.654129 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -260.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.408186 (E_RNA) where: Base-Base interactions energy: -140.661 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.235 local terms energy: -119.512769 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -724.366345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.366345 (E_RNA) where: Base-Base interactions energy: -505.340 where: short stacking energy: -216.146 Base-Backbone interact. energy: -0.889 local terms energy: -218.137057 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -62.983 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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -722.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.259715 (E_RNA) where: Base-Base interactions energy: -513.020 where: short stacking energy: -212.709 Base-Backbone interact. energy: -0.819 local terms energy: -208.420145 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -671.698905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.698905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.698905 (E_RNA) where: Base-Base interactions energy: -480.170 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.204 local terms energy: -191.325154 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -670.047257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.047257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.047257 (E_RNA) where: Base-Base interactions energy: -482.870 where: short stacking energy: -202.131 Base-Backbone interact. energy: -0.653 local terms energy: -186.524093 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -54.850 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -599.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111373 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -167.178 Base-Backbone interact. energy: -1.571 local terms energy: -174.954555 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -43.293 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -567.185001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185001 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -158.567 Base-Backbone interact. energy: -1.035 local terms energy: -182.801784 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -557.541725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541725 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.266 local terms energy: -162.942934 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -481.267293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.267293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.267293 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -152.476 Base-Backbone interact. energy: -1.136 local terms energy: -174.902999 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -43.401 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -501.956439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.956439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956439 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -144.321 Base-Backbone interact. energy: 0.172 local terms energy: -171.611189 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -44.042 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -252.214660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.214660 (E_RNA) where: Base-Base interactions energy: -141.304 where: short stacking energy: -75.341 Base-Backbone interact. energy: 0.881 local terms energy: -111.791623 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -727.283460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.283460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.283460 (E_RNA) where: Base-Base interactions energy: -532.970 where: short stacking energy: -223.108 Base-Backbone interact. energy: -0.098 local terms energy: -194.214536 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -714.257721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.257721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.257721 (E_RNA) where: Base-Base interactions energy: -506.208 where: short stacking energy: -212.007 Base-Backbone interact. energy: 0.367 local terms energy: -208.417474 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -676.070248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.070248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.070248 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.205 local terms energy: -195.663755 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -670.823533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.823533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.823533 (E_RNA) where: Base-Base interactions energy: -474.297 where: short stacking energy: -197.825 Base-Backbone interact. energy: -0.230 local terms energy: -196.295647 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -57.125 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -601.800064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800064 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -190.120 Base-Backbone interact. energy: -0.863 local terms energy: -173.665383 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -564.254027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254027 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -159.919 Base-Backbone interact. energy: -1.685 local terms energy: -175.550657 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -580.709400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709400 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -181.507 Base-Backbone interact. energy: -0.035 local terms energy: -180.424243 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -516.190899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.190899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.190899 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.796 local terms energy: -147.709237 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -443.019888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.019888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.019888 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -140.283 Base-Backbone interact. energy: -1.708 local terms energy: -159.354486 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -233.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372539 (E_RNA) where: Base-Base interactions energy: -127.448 where: short stacking energy: -72.506 Base-Backbone interact. energy: 1.501 local terms energy: -107.425942 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -2.983 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: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -724.744164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.744164 (E_RNA) where: Base-Base interactions energy: -510.703 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.579 local terms energy: -213.462261 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -710.341843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.341843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.341843 (E_RNA) where: Base-Base interactions energy: -510.833 where: short stacking energy: -210.383 Base-Backbone interact. energy: -0.892 local terms energy: -198.616606 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -64.465 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: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -677.065565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.065565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.065565 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -192.097 Base-Backbone interact. energy: -1.962 local terms energy: -205.100799 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -662.904173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.904173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.904173 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -199.632 Base-Backbone interact. energy: -0.660 local terms energy: -194.310123 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -592.888723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888723 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.910 local terms energy: -164.028025 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -587.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382164 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.933 local terms energy: -174.455429 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -46.834 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -550.347652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347652 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -146.109 Base-Backbone interact. energy: 0.919 local terms energy: -164.248462 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -512.463808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.463808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.463808 (E_RNA) where: Base-Base interactions energy: -348.911 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.315 local terms energy: -163.238317 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -473.554799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.554799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.554799 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.032 local terms energy: -170.361669 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -221.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.169081 (E_RNA) where: Base-Base interactions energy: -113.923 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.429 local terms energy: -106.817065 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -13.593 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -737.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.923908 (E_RNA) where: Base-Base interactions energy: -516.089 where: short stacking energy: -225.791 Base-Backbone interact. energy: -0.341 local terms energy: -221.493814 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -65.886 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -711.175618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.175618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.175618 (E_RNA) where: Base-Base interactions energy: -510.658 where: short stacking energy: -214.509 Base-Backbone interact. energy: -0.765 local terms energy: -199.752867 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -677.576069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.576069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.576069 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -199.916 Base-Backbone interact. energy: -0.080 local terms energy: -195.381855 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -654.255776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.255776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.255776 (E_RNA) where: Base-Base interactions energy: -461.515 where: short stacking energy: -187.753 Base-Backbone interact. energy: -0.223 local terms energy: -192.518172 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -54.079 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -598.175333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175333 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.986 local terms energy: -178.002891 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -589.265172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265172 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -178.175 Base-Backbone interact. energy: -0.010 local terms energy: -185.670053 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -538.145746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145746 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.205 local terms energy: -165.718586 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -45.072 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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -515.169201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.169201 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -149.503 Base-Backbone interact. energy: -2.381 local terms energy: -160.406845 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -469.726669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.726669 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.469 local terms energy: -146.647621 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -37.990 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -271.659762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.659762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.659762 (E_RNA) where: Base-Base interactions energy: -142.447 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.158 local terms energy: -129.054714 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -729.351401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.351401 (E_RNA) where: Base-Base interactions energy: -501.305 where: short stacking energy: -218.535 Base-Backbone interact. energy: -0.592 local terms energy: -227.454273 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -701.010249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010249 (E_RNA) where: Base-Base interactions energy: -493.021 where: short stacking energy: -206.305 Base-Backbone interact. energy: -1.805 local terms energy: -206.184108 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -671.096628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.096628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.096628 (E_RNA) where: Base-Base interactions energy: -477.732 where: short stacking energy: -206.346 Base-Backbone interact. energy: 1.963 local terms energy: -195.328230 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -660.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.039583 (E_RNA) where: Base-Base interactions energy: -482.686 where: short stacking energy: -196.923 Base-Backbone interact. energy: -0.354 local terms energy: -177.000225 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.158 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -617.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.356026 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -183.350 Base-Backbone interact. energy: 1.655 local terms energy: -185.888488 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -600.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897773 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.277 local terms energy: -176.259114 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.840 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -541.221286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221286 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.791 local terms energy: -152.339659 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -33.747 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -511.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292754 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -137.250 Base-Backbone interact. energy: 0.525 local terms energy: -174.867793 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -466.154248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.154248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.154248 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.188 local terms energy: -158.529821 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -290.276332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.276332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.276332 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -81.569 Base-Backbone interact. energy: 0.046 local terms energy: -133.367110 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -15.277 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: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -740.918383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.918383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.918383 (E_RNA) where: Base-Base interactions energy: -521.721 where: short stacking energy: -225.633 Base-Backbone interact. energy: -0.722 local terms energy: -218.475608 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -704.217417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.217417 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.176 local terms energy: -195.178359 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -59.516 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -672.569029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.569029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.569029 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -203.575 Base-Backbone interact. energy: -0.257 local terms energy: -196.806683 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -631.197048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.197048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.197048 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -184.661 Base-Backbone interact. energy: -1.022 local terms energy: -196.495487 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -648.355607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.355607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.355607 (E_RNA) where: Base-Base interactions energy: -463.023 where: short stacking energy: -196.750 Base-Backbone interact. energy: -0.085 local terms energy: -185.247415 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -608.574688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574688 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -183.023 Base-Backbone interact. energy: -1.122 local terms energy: -161.712624 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -46.929 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -572.960996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960996 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -174.657 Base-Backbone interact. energy: -1.329 local terms energy: -159.822876 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -44.247 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -544.810689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810689 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -163.292 Base-Backbone interact. energy: 0.665 local terms energy: -167.136781 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -467.015760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.015760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.015760 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -161.907 Base-Backbone interact. energy: 0.646 local terms energy: -147.597030 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -281.827292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.827292 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -84.132 Base-Backbone interact. energy: -1.764 local terms energy: -114.834335 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -12.866 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -742.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.739576 (E_RNA) where: Base-Base interactions energy: -523.008 where: short stacking energy: -225.624 Base-Backbone interact. energy: -1.240 local terms energy: -218.491277 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -713.188139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.188139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.188139 (E_RNA) where: Base-Base interactions energy: -523.627 where: short stacking energy: -217.611 Base-Backbone interact. energy: -0.952 local terms energy: -188.609444 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -673.306905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.306905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.306905 (E_RNA) where: Base-Base interactions energy: -482.820 where: short stacking energy: -200.950 Base-Backbone interact. energy: 0.148 local terms energy: -190.634845 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -632.522308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.522308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.522308 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -190.747 Base-Backbone interact. energy: -0.569 local terms energy: -182.756513 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -52.034 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -640.331446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.331446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.331446 (E_RNA) where: Base-Base interactions energy: -451.068 where: short stacking energy: -197.503 Base-Backbone interact. energy: -0.367 local terms energy: -188.896218 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -649.926148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.926148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.926148 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.673 local terms energy: -198.328414 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -540.744128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.744128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744128 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -150.733 Base-Backbone interact. energy: -1.144 local terms energy: -159.838806 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -545.079850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.079850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079850 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.701 local terms energy: -163.995288 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -474.163360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.163360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.163360 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.343 local terms energy: -159.303639 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -251.074138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.074138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.074138 (E_RNA) where: Base-Base interactions energy: -136.782 where: short stacking energy: -78.447 Base-Backbone interact. energy: -1.316 local terms energy: -112.975988 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -740.604866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.604866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.604866 (E_RNA) where: Base-Base interactions energy: -522.347 where: short stacking energy: -224.272 Base-Backbone interact. energy: -1.129 local terms energy: -217.128988 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -713.022155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.022155 (E_RNA) where: Base-Base interactions energy: -503.528 where: short stacking energy: -213.759 Base-Backbone interact. energy: -0.482 local terms energy: -209.012084 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -659.540465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.540465 (E_RNA) where: Base-Base interactions energy: -462.259 where: short stacking energy: -195.565 Base-Backbone interact. energy: -0.632 local terms energy: -196.649954 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -648.671234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.671234 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -196.365 Base-Backbone interact. energy: -0.269 local terms energy: -191.809981 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -629.434115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.434115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.434115 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -196.303 Base-Backbone interact. energy: 1.225 local terms energy: -187.201173 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.159 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -630.850184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.850184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.850184 (E_RNA) where: Base-Base interactions energy: -467.579 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.856 local terms energy: -162.414593 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -571.095609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095609 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.545 local terms energy: -173.467113 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -548.720749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.720749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720749 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -158.110 Base-Backbone interact. energy: -1.903 local terms energy: -144.758665 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -473.156475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156475 (E_RNA) where: Base-Base interactions energy: -309.652 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.211 local terms energy: -163.292897 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -36.496 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -271.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.809500 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -85.649 Base-Backbone interact. energy: -0.755 local terms energy: -111.125991 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -722.611821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.611821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.611821 (E_RNA) where: Base-Base interactions energy: -518.604 where: short stacking energy: -211.940 Base-Backbone interact. energy: 0.036 local terms energy: -204.043931 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -55.248 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -731.797919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.797919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.797919 (E_RNA) where: Base-Base interactions energy: -508.384 where: short stacking energy: -223.464 Base-Backbone interact. energy: -0.621 local terms energy: -222.792628 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -36.636 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -648.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.762757 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -197.848 Base-Backbone interact. energy: -0.284 local terms energy: -185.250882 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -652.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.150129 (E_RNA) where: Base-Base interactions energy: -464.787 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.193 local terms energy: -187.169470 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -663.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.130947 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -206.416 Base-Backbone interact. energy: -0.567 local terms energy: -197.724418 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -619.169236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.169236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169236 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.501 local terms energy: -185.747366 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -572.926537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926537 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -177.792 Base-Backbone interact. energy: 0.630 local terms energy: -165.839986 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -504.360459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360459 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -139.009 Base-Backbone interact. energy: -1.326 local terms energy: -143.384091 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -474.856106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.856106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856106 (E_RNA) where: Base-Base interactions energy: -307.565 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.936 local terms energy: -166.354864 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -242.701766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.701766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.701766 (E_RNA) where: Base-Base interactions energy: -129.137 where: short stacking energy: -62.813 Base-Backbone interact. energy: 2.730 local terms energy: -116.294886 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -726.734344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.734344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.734344 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -218.952 Base-Backbone interact. energy: -1.250 local terms energy: -200.304949 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.422 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -716.822958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.822958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.822958 (E_RNA) where: Base-Base interactions energy: -504.418 where: short stacking energy: -209.462 Base-Backbone interact. energy: -1.667 local terms energy: -210.737908 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -670.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.446834 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.487 local terms energy: -200.507351 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -54.888 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -679.226234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.226234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.226234 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -202.668 Base-Backbone interact. energy: 0.933 local terms energy: -198.275513 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -635.751950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.751950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.751950 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -188.917 Base-Backbone interact. energy: -1.000 local terms energy: -182.960493 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.626 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -625.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657937 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.362 local terms energy: -184.554605 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -553.243605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243605 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.589 local terms energy: -169.496608 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -46.497 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -508.742657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.742657 (E_RNA) where: Base-Base interactions energy: -352.314 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.339 local terms energy: -156.090027 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -462.251547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.251547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251547 (E_RNA) where: Base-Base interactions energy: -311.479 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.512 local terms energy: -150.260189 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -31.602 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -184.103586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103586 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.813 local terms energy: -115.625362 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -718.449037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.449037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.449037 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -207.615 Base-Backbone interact. energy: -0.159 local terms energy: -223.609911 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -718.599617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.599617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.599617 (E_RNA) where: Base-Base interactions energy: -510.842 where: short stacking energy: -219.212 Base-Backbone interact. energy: -0.019 local terms energy: -207.738559 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -671.939216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.939216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.939216 (E_RNA) where: Base-Base interactions energy: -466.791 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.775 local terms energy: -204.373220 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -648.219361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.219361 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -191.398 Base-Backbone interact. energy: -0.249 local terms energy: -184.594399 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -651.619415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.619415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.619415 (E_RNA) where: Base-Base interactions energy: -453.048 where: short stacking energy: -200.792 Base-Backbone interact. energy: -0.276 local terms energy: -198.295179 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -57.100 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -621.149943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.149943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.149943 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -182.141 Base-Backbone interact. energy: -0.241 local terms energy: -186.740428 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -549.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.859674 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.890 local terms energy: -168.651592 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -540.982052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982052 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -148.206 Base-Backbone interact. energy: -1.328 local terms energy: -165.477414 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -482.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.151360 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -160.222 Base-Backbone interact. energy: 1.682 local terms energy: -158.817872 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -180.116922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.116922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116922 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -59.005 Base-Backbone interact. energy: -1.024 local terms energy: -110.553717 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: 2.027 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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -716.984431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.984431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.984431 (E_RNA) where: Base-Base interactions energy: -505.298 where: short stacking energy: -204.300 Base-Backbone interact. energy: -3.042 local terms energy: -208.644547 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -735.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125741 (E_RNA) where: Base-Base interactions energy: -529.984 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.219 local terms energy: -204.923098 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -675.733988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.733988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.733988 (E_RNA) where: Base-Base interactions energy: -482.672 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.133 local terms energy: -192.928720 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.996 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -651.983147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.983147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.983147 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -187.325 Base-Backbone interact. energy: -1.606 local terms energy: -188.857033 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -635.880998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.880998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.880998 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.183 local terms energy: -183.616182 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -637.249996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.249996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.249996 (E_RNA) where: Base-Base interactions energy: -454.016 where: short stacking energy: -187.927 Base-Backbone interact. energy: -0.438 local terms energy: -182.796101 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -570.194288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194288 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.287 local terms energy: -180.039707 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -553.423151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423151 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -168.827 Base-Backbone interact. energy: 0.041 local terms energy: -168.358637 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -45.455 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: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -451.474049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.474049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.474049 (E_RNA) where: Base-Base interactions energy: -302.688 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.577 local terms energy: -148.209295 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -162.773355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.773355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.773355 (E_RNA) where: Base-Base interactions energy: -65.068 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.602 local terms energy: -97.102825 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 8.694 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -739.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.959080 (E_RNA) where: Base-Base interactions energy: -524.391 where: short stacking energy: -214.351 Base-Backbone interact. energy: -0.572 local terms energy: -214.995924 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -721.875475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.875475 (E_RNA) where: Base-Base interactions energy: -512.210 where: short stacking energy: -227.389 Base-Backbone interact. energy: -0.623 local terms energy: -209.042966 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -671.002390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.002390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.002390 (E_RNA) where: Base-Base interactions energy: -484.411 where: short stacking energy: -201.541 Base-Backbone interact. energy: -0.865 local terms energy: -185.725623 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -54.032 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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -646.822686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.822686 (E_RNA) where: Base-Base interactions energy: -457.946 where: short stacking energy: -191.572 Base-Backbone interact. energy: -0.262 local terms energy: -188.615239 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -47.409 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: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -640.962475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.962475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.962475 (E_RNA) where: Base-Base interactions energy: -456.262 where: short stacking energy: -190.703 Base-Backbone interact. energy: -2.441 local terms energy: -182.259440 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -614.376128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376128 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.132 local terms energy: -178.198876 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -45.776 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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -553.102953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102953 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -173.289 Base-Backbone interact. energy: -1.207 local terms energy: -179.474724 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -23.063 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: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -550.847521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.847521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847521 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -175.756 Base-Backbone interact. energy: -1.528 local terms energy: -165.533967 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -44.392 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -442.966263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966263 (E_RNA) where: Base-Base interactions energy: -278.184 where: short stacking energy: -126.775 Base-Backbone interact. energy: 0.529 local terms energy: -165.311519 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -184.859744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.859744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.859744 (E_RNA) where: Base-Base interactions energy: -77.145 where: short stacking energy: -44.622 Base-Backbone interact. energy: 2.113 local terms energy: -109.827600 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -2.166 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -727.873906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.873906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.873906 (E_RNA) where: Base-Base interactions energy: -521.840 where: short stacking energy: -211.631 Base-Backbone interact. energy: -0.348 local terms energy: -205.686255 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -55.588 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -725.234498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.234498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.234498 (E_RNA) where: Base-Base interactions energy: -509.750 where: short stacking energy: -227.953 Base-Backbone interact. energy: -0.614 local terms energy: -214.870313 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -65.294 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -669.869568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.869568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.869568 (E_RNA) where: Base-Base interactions energy: -483.807 where: short stacking energy: -189.028 Base-Backbone interact. energy: -0.152 local terms energy: -185.910166 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -645.604106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.604106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.604106 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -197.097 Base-Backbone interact. energy: -0.592 local terms energy: -190.242743 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -26.827 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: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -622.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.162500 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -188.860 Base-Backbone interact. energy: -0.805 local terms energy: -179.801867 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.914 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -619.355409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.355409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355409 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.811 local terms energy: -174.754505 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.053 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: 501 Temperature: 1.200000 Total energy: -555.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621604 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.042 local terms energy: -165.155932 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.022 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: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -524.481801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481801 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -159.202 Base-Backbone interact. energy: -1.205 local terms energy: -149.974068 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -448.258416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.258416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.258416 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.232 local terms energy: -146.718929 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -172.847779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.847779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.847779 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.473 local terms energy: -104.141836 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 0.583 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26205756 moves confirmed later: 28550038 all moves confirmed: 54755794 percent of confirmed moves: 6.844474 current total energy: -675.013062 recalc. total energy: -675.013062 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28970244 moves confirmed later: 32386993 all moves confirmed: 61357237 percent of confirmed moves: 7.669655 current total energy: -689.891477 recalc. total energy: -689.891477 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24809211 moves confirmed later: 26881705 all moves confirmed: 51690916 percent of confirmed moves: 6.461365 current total energy: -625.927121 recalc. total energy: -625.927121 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 36929607 moves confirmed later: 42884336 all moves confirmed: 79813943 percent of confirmed moves: 9.976743 current total energy: -574.978366 recalc. total energy: -574.978366 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25000803 moves confirmed later: 27072519 all moves confirmed: 52073322 percent of confirmed moves: 6.509165 current total energy: -540.300879 recalc. total energy: -540.300879 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45567318 moves confirmed later: 54003191 all moves confirmed: 99570509 percent of confirmed moves: 12.446314 current total energy: -534.255336 recalc. total energy: -534.255336 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 35027573 moves confirmed later: 39790569 all moves confirmed: 74818142 percent of confirmed moves: 9.352268 current total energy: -477.174637 recalc. total energy: -477.174637 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29234505 moves confirmed later: 32245958 all moves confirmed: 61480463 percent of confirmed moves: 7.685058 current total energy: -435.324694 recalc. total energy: -435.324694 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 47906084 moves confirmed later: 57135486 all moves confirmed: 105041570 percent of confirmed moves: 13.130196 current total energy: -338.482748 recalc. total energy: -338.482748 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 58914913 moves confirmed later: 71326957 all moves confirmed: 130241870 percent of confirmed moves: 16.280234 current total energy: -105.208397 recalc. total energy: -105.208397 out arg RESULTS//1/repRP11-2268d2c2_01 Time of doing 8000000 iterations: 7356.659 seconds